ChemWiki - User contributions [en]

Rep:Mod:LJ4717 INORGANIC

2019-05-24T15:06:21Z

Lj4717: /* Mini project:Charge Distribution */

== '''BH3 Molecule''' ==

==='''Basis Set'''===

B3LYP/6-31G(d,p)
==='''item'''===

Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000017 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''low frequency table'''===
Low frequencies --- -11.7227 -11.7149 -6.6070 0.0002 0.0278 0.4278
Low frequencies --- 1162.9743 1213.1388 1213.1390

===='''Frequency Link'''====

Frequency file: [[Media:BH3S_L_FRQ.LOG]]

==='''summary'''===
[[File:BH3S_LJ.PNG]]

==='''Jmol 3D Model'''===

<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>YOURNAME_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''6 vibrations'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92.6
|A2
|yes
|out-of-plane bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126.3
|E
|yes
|asymmetric stretch
|-
|2716
|126.3
|E
|yes
|symmetric stretch
|}
==='''spectrum'''===
[[File:Spec_lj.PNG]]
===='''Questions'''====

Question:In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.

Answer:As can be seen on the spectrum, there are only 3 peaks although there are 6 vibration modes in total. Bending mode 2 and 3 are degenerated as stretching mode 5 and 6 are degenerated,which corresponds to 2 peaks on spectrum. However, mode 4 is not IR active because there is no dipole moment. The vibration mode 1 corresponds to another peak, therefore, only 3 peaks shown in the spectrum.

==='''MO diagram'''===

[[File:LJ_BH3_MO.PNG]]

Reference: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf

===='''Questions'''====

Question:Are there any significant differences between the real and LCAO MOs? What does this say about the accuracy and usefulness of qualitative MO theory?

Answer:LCAO MOs represents the time-averaged electron distribution around an molecule but it is dynamic in reality.The LCAO MOs theory is consistent with the occupied and non-bonding MOs but not for unoccupied MOs.

== '''NH3 Molecule''' ==
==='''Basis Set'''===

B3LYP/6-31G(d,p)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''summary table'''===
[[File:Summary_nh3.PNG]]
==='''Low Frequencies Table'''===
Low frequencies --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009
Low frequencies --- 789.8268 1652.9579 1652.9579

==='''jmol diagram'''===

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3_FRE_LJ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====
Frequency file: [[Media:NH3_FRE_LJ.LOG]]

== '''NH3BH3 Molecule''' ==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''summary table'''===
[[File:Summary_bh3nh3.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000122 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000540 0.001800 YES
RMS Displacement 0.000297 0.001200 YES

==='''low frequency'''===

Low frequencies --- -0.0614 -0.0457 -0.0065 21.6948 21.7007 40.6047
Low frequencies --- 266.0399 632.3710 640.1443

==='''jmol image'''===
<jmol><jmolApplet>
<title>NH3BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3BH3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Frequency Link'''===

Frequency file: [[Media:NH3BH3_FREQ_lj.LOG]]

=='''Association energy'''==
E(NH3)=-56.55776873 a.u.

E(BH3)=-26.61532362 a.u.

E(NH3BH3)=-83.22468891 a.u.

ΔE= E(NH3BH3)-[E(NH3)+E(BH3)]
= -83.22468891-(-56.55776873-26.61532362) a.u.
= -0.05159656 a.u.
= -0.05159656*2625.5 kJ/mol
= -135.46676828 kJ/mol

===='''Question'''====

Question:Based on your energy calculation is the B-N dative bond weak, medium or strong? What comparison have you made to come to this conclusion?

Answer:B-N covalent bond energy is 389 KJ/mol,which is much greater than our calculated value(135KJ/mol).That means the B-N dative bond is weaker than B-N covalent bond.

=='''NI3 Molecule'''==
==='''summary table'''===
[[File:Summary_ni3_lj.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001108 0.001800 YES
RMS Displacement 0.000520 0.001200 YES

==='''low frequency'''===
Low frequencies --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731
Low frequencies --- 101.3565 101.3572 148.4310
===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Jmol image'''===
<jmol><jmolApplet>
<title>NI3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NI3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Questions'''===
Q: What is your optimised N-I distance?

Answer: 2.18

=='''mini project:[N(CH3)4]+ Ion'''==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000027 0.000300 YES
Maximum Displacement 0.000151 0.001800 YES
RMS Displacement 0.000067 0.001200 YES

==='''summary'''===
[[File:Redo_ion.PNG]]

==='''low frequency'''===
Low frequencies --- -0.0011 -0.0009 -0.0008 22.7128 22.7128 22.7128
Low frequencies --- 190.7452 294.0628 294.0628

===='''Jmol image'''====
<jmol><jmolApplet>
<title>[N(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>LIQUID_ION1_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''frequency link'''===
Frequency file: [[Media:LIQUID_ION1_FREQ.LOG]]

=='''mini project:[P(CH3)4]+ Ion'''==
===='''Basis Set'''====
B3LYP/6-31G(d.p.)

==='''summary'''===
[[File:P_ion_pic.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000126 0.001800 YES
RMS Displacement 0.000050 0.001200 YES

==='''low frequency'''===
Low frequencies --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789
Low frequencies --- 161.5279 195.9707 195.9707

==='''frequency link'''===
Frequency file: [[Media:P_IONS_FREQ.LOG]]
==='''Jmol IMAGE'''===
<jmol><jmolApplet>
<title>[P(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>P_IONS_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
=='''Mini project:Charge Distribution'''==

[[File:Charge_distribution_n.PNG|400px|thumb|charge distribution of [N(CH3)4]+]]

[[File:Cd_p.PNG|400px|thumb|The charge distribution of [P(CH3)4]+]]

In [N(CH3)4]+] ion:

Charge on N = -0.295

Charge on C = -0.483

Charge on H = +0.269

In [P(CH3)4]+] ion:

Charge on P = +1.664

Charge on C = -1.060

Charge on H = +0.298

As can be seen above,the positive charge is located on the centre ion in [P(CH3)4]+] ion(p atom in this case), but it is not located on the N atom in [N(CH3)4]+] ion.Normal case is the positive charge lies on centre ion,however,that does not work for [N(CH3)4]+] ion. This is because nitrogen is more electronegative than hydrogen, so the positive charge tends to locate on Hydrogen.

Q1:What does the "formal" positive charge on the N represent in the traditional picture?

It means there is a dative bond between one of the N and H. The lone pair of electrons in
nitrogen are both shared in the dative covalent bond.Result of positive charge on nitrogen
is due to loss of electrons.

Q2:On what atoms is the positive charge actually located for this cation?

Hydrogen atoms carry the positive charge.

=='''Mini project:MOs'''==
[[File:Finalmo_lj2.PNG|1200px|thumb|mo10|left]]

[[File:FINALMO_19.PNG|1400px|thumb|mo19|left]]

[[File:ZHONGYUZUOWANLE.PNG|1800px|thumb|mo7|left]]

Rep:Mod:LJ4717 INORGANIC

2019-05-24T15:06:00Z

Lj4717: /* Mini project:Charge Distribution */

== '''BH3 Molecule''' ==

==='''Basis Set'''===

B3LYP/6-31G(d,p)
==='''item'''===

Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000017 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''low frequency table'''===
Low frequencies --- -11.7227 -11.7149 -6.6070 0.0002 0.0278 0.4278
Low frequencies --- 1162.9743 1213.1388 1213.1390

===='''Frequency Link'''====

Frequency file: [[Media:BH3S_L_FRQ.LOG]]

==='''summary'''===
[[File:BH3S_LJ.PNG]]

==='''Jmol 3D Model'''===

<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>YOURNAME_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''6 vibrations'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92.6
|A2
|yes
|out-of-plane bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126.3
|E
|yes
|asymmetric stretch
|-
|2716
|126.3
|E
|yes
|symmetric stretch
|}
==='''spectrum'''===
[[File:Spec_lj.PNG]]
===='''Questions'''====

Question:In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.

Answer:As can be seen on the spectrum, there are only 3 peaks although there are 6 vibration modes in total. Bending mode 2 and 3 are degenerated as stretching mode 5 and 6 are degenerated,which corresponds to 2 peaks on spectrum. However, mode 4 is not IR active because there is no dipole moment. The vibration mode 1 corresponds to another peak, therefore, only 3 peaks shown in the spectrum.

==='''MO diagram'''===

[[File:LJ_BH3_MO.PNG]]

Reference: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf

===='''Questions'''====

Question:Are there any significant differences between the real and LCAO MOs? What does this say about the accuracy and usefulness of qualitative MO theory?

Answer:LCAO MOs represents the time-averaged electron distribution around an molecule but it is dynamic in reality.The LCAO MOs theory is consistent with the occupied and non-bonding MOs but not for unoccupied MOs.

== '''NH3 Molecule''' ==
==='''Basis Set'''===

B3LYP/6-31G(d,p)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''summary table'''===
[[File:Summary_nh3.PNG]]
==='''Low Frequencies Table'''===
Low frequencies --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009
Low frequencies --- 789.8268 1652.9579 1652.9579

==='''jmol diagram'''===

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3_FRE_LJ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====
Frequency file: [[Media:NH3_FRE_LJ.LOG]]

== '''NH3BH3 Molecule''' ==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''summary table'''===
[[File:Summary_bh3nh3.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000122 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000540 0.001800 YES
RMS Displacement 0.000297 0.001200 YES

==='''low frequency'''===

Low frequencies --- -0.0614 -0.0457 -0.0065 21.6948 21.7007 40.6047
Low frequencies --- 266.0399 632.3710 640.1443

==='''jmol image'''===
<jmol><jmolApplet>
<title>NH3BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3BH3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Frequency Link'''===

Frequency file: [[Media:NH3BH3_FREQ_lj.LOG]]

=='''Association energy'''==
E(NH3)=-56.55776873 a.u.

E(BH3)=-26.61532362 a.u.

E(NH3BH3)=-83.22468891 a.u.

ΔE= E(NH3BH3)-[E(NH3)+E(BH3)]
= -83.22468891-(-56.55776873-26.61532362) a.u.
= -0.05159656 a.u.
= -0.05159656*2625.5 kJ/mol
= -135.46676828 kJ/mol

===='''Question'''====

Question:Based on your energy calculation is the B-N dative bond weak, medium or strong? What comparison have you made to come to this conclusion?

Answer:B-N covalent bond energy is 389 KJ/mol,which is much greater than our calculated value(135KJ/mol).That means the B-N dative bond is weaker than B-N covalent bond.

=='''NI3 Molecule'''==
==='''summary table'''===
[[File:Summary_ni3_lj.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001108 0.001800 YES
RMS Displacement 0.000520 0.001200 YES

==='''low frequency'''===
Low frequencies --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731
Low frequencies --- 101.3565 101.3572 148.4310
===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Jmol image'''===
<jmol><jmolApplet>
<title>NI3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NI3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Questions'''===
Q: What is your optimised N-I distance?

Answer: 2.18

=='''mini project:[N(CH3)4]+ Ion'''==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000027 0.000300 YES
Maximum Displacement 0.000151 0.001800 YES
RMS Displacement 0.000067 0.001200 YES

==='''summary'''===
[[File:Redo_ion.PNG]]

==='''low frequency'''===
Low frequencies --- -0.0011 -0.0009 -0.0008 22.7128 22.7128 22.7128
Low frequencies --- 190.7452 294.0628 294.0628

===='''Jmol image'''====
<jmol><jmolApplet>
<title>[N(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>LIQUID_ION1_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''frequency link'''===
Frequency file: [[Media:LIQUID_ION1_FREQ.LOG]]

=='''mini project:[P(CH3)4]+ Ion'''==
===='''Basis Set'''====
B3LYP/6-31G(d.p.)

==='''summary'''===
[[File:P_ion_pic.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000126 0.001800 YES
RMS Displacement 0.000050 0.001200 YES

==='''low frequency'''===
Low frequencies --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789
Low frequencies --- 161.5279 195.9707 195.9707

==='''frequency link'''===
Frequency file: [[Media:P_IONS_FREQ.LOG]]
==='''Jmol IMAGE'''===
<jmol><jmolApplet>
<title>[P(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>P_IONS_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
=='''Mini project:Charge Distribution'''==

[[File:Charge_distribution_n.PNG|400px|thumb|charge distribution of [N(CH3)4]+]]

[[File:Cd_p.PNG|400px|thumb|The charge distribution of [P(CH3)4]+]]

In [N(CH3)4]+] ion:

Charge on N = -0.295

Charge on C = -0.483

Charge on H = +0.269

In [P(CH3)4]+] ion:

Charge on P = +1.664

Charge on C = -1.060

Charge on H = +0.298

As can be seen above,the positive charge is located on the centre ion in [P(CH3)4]+] ion(p atom in this case), but it is not located on the N atom in [N(CH3)4]+] ion.Normal case is the positive charge lies on centre ion,however,that does not work for [N(CH3)4]+] ion. This is because nitrogen is more electronegative than hydrogen, so the positive charge tends to locate on Hydrogen.

Q1:What does the "formal" positive charge on the N represent in the traditional picture?

It means there is a dative bond between one of the N and H. The lone pair of electrons in nitrogen are both shared in the dative covalent bond.Result of positive charge on nitrogen is due to loss of electrons.

Q2:On what atoms is the positive charge actually located for this cation?

Hydrogen atoms carry the positive charge.

=='''Mini project:MOs'''==
[[File:Finalmo_lj2.PNG|1200px|thumb|mo10|left]]

[[File:FINALMO_19.PNG|1400px|thumb|mo19|left]]

[[File:ZHONGYUZUOWANLE.PNG|1800px|thumb|mo7|left]]

Rep:Mod:LJ4717 INORGANIC

2019-05-24T14:58:44Z

Lj4717: /* Mini project:MOs */

== '''BH3 Molecule''' ==

==='''Basis Set'''===

B3LYP/6-31G(d,p)
==='''item'''===

Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000017 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''low frequency table'''===
Low frequencies --- -11.7227 -11.7149 -6.6070 0.0002 0.0278 0.4278
Low frequencies --- 1162.9743 1213.1388 1213.1390

===='''Frequency Link'''====

Frequency file: [[Media:BH3S_L_FRQ.LOG]]

==='''summary'''===
[[File:BH3S_LJ.PNG]]

==='''Jmol 3D Model'''===

<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>YOURNAME_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''6 vibrations'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92.6
|A2
|yes
|out-of-plane bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126.3
|E
|yes
|asymmetric stretch
|-
|2716
|126.3
|E
|yes
|symmetric stretch
|}
==='''spectrum'''===
[[File:Spec_lj.PNG]]
===='''Questions'''====

Question:In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.

Answer:As can be seen on the spectrum, there are only 3 peaks although there are 6 vibration modes in total. Bending mode 2 and 3 are degenerated as stretching mode 5 and 6 are degenerated,which corresponds to 2 peaks on spectrum. However, mode 4 is not IR active because there is no dipole moment. The vibration mode 1 corresponds to another peak, therefore, only 3 peaks shown in the spectrum.

==='''MO diagram'''===

[[File:LJ_BH3_MO.PNG]]

Reference: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf

===='''Questions'''====

Question:Are there any significant differences between the real and LCAO MOs? What does this say about the accuracy and usefulness of qualitative MO theory?

Answer:LCAO MOs represents the time-averaged electron distribution around an molecule but it is dynamic in reality.The LCAO MOs theory is consistent with the occupied and non-bonding MOs but not for unoccupied MOs.

== '''NH3 Molecule''' ==
==='''Basis Set'''===

B3LYP/6-31G(d,p)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''summary table'''===
[[File:Summary_nh3.PNG]]
==='''Low Frequencies Table'''===
Low frequencies --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009
Low frequencies --- 789.8268 1652.9579 1652.9579

==='''jmol diagram'''===

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3_FRE_LJ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====
Frequency file: [[Media:NH3_FRE_LJ.LOG]]

== '''NH3BH3 Molecule''' ==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''summary table'''===
[[File:Summary_bh3nh3.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000122 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000540 0.001800 YES
RMS Displacement 0.000297 0.001200 YES

==='''low frequency'''===

Low frequencies --- -0.0614 -0.0457 -0.0065 21.6948 21.7007 40.6047
Low frequencies --- 266.0399 632.3710 640.1443

==='''jmol image'''===
<jmol><jmolApplet>
<title>NH3BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3BH3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Frequency Link'''===

Frequency file: [[Media:NH3BH3_FREQ_lj.LOG]]

=='''Association energy'''==
E(NH3)=-56.55776873 a.u.

E(BH3)=-26.61532362 a.u.

E(NH3BH3)=-83.22468891 a.u.

ΔE= E(NH3BH3)-[E(NH3)+E(BH3)]
= -83.22468891-(-56.55776873-26.61532362) a.u.
= -0.05159656 a.u.
= -0.05159656*2625.5 kJ/mol
= -135.46676828 kJ/mol

===='''Question'''====

Question:Based on your energy calculation is the B-N dative bond weak, medium or strong? What comparison have you made to come to this conclusion?

Answer:B-N covalent bond energy is 389 KJ/mol,which is much greater than our calculated value(135KJ/mol).That means the B-N dative bond is weaker than B-N covalent bond.

=='''NI3 Molecule'''==
==='''summary table'''===
[[File:Summary_ni3_lj.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001108 0.001800 YES
RMS Displacement 0.000520 0.001200 YES

==='''low frequency'''===
Low frequencies --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731
Low frequencies --- 101.3565 101.3572 148.4310
===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Jmol image'''===
<jmol><jmolApplet>
<title>NI3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NI3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Questions'''===
Q: What is your optimised N-I distance?

Answer: 2.18

=='''mini project:[N(CH3)4]+ Ion'''==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000027 0.000300 YES
Maximum Displacement 0.000151 0.001800 YES
RMS Displacement 0.000067 0.001200 YES

==='''summary'''===
[[File:Redo_ion.PNG]]

==='''low frequency'''===
Low frequencies --- -0.0011 -0.0009 -0.0008 22.7128 22.7128 22.7128
Low frequencies --- 190.7452 294.0628 294.0628

===='''Jmol image'''====
<jmol><jmolApplet>
<title>[N(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>LIQUID_ION1_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''frequency link'''===
Frequency file: [[Media:LIQUID_ION1_FREQ.LOG]]

=='''mini project:[P(CH3)4]+ Ion'''==
===='''Basis Set'''====
B3LYP/6-31G(d.p.)

==='''summary'''===
[[File:P_ion_pic.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000126 0.001800 YES
RMS Displacement 0.000050 0.001200 YES

==='''low frequency'''===
Low frequencies --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789
Low frequencies --- 161.5279 195.9707 195.9707

==='''frequency link'''===
Frequency file: [[Media:P_IONS_FREQ.LOG]]
==='''Jmol IMAGE'''===
<jmol><jmolApplet>
<title>[P(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>P_IONS_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
=='''Mini project:Charge Distribution'''==

[[File:Charge_distribution_n.PNG|400px|thumb|charge distribution of [N(CH3)4]+]]

[[File:Cd_p.PNG|400px|thumb|The charge distribution of [P(CH3)4]+]]

In [N(CH3)4]+] ion:

Charge on N = -0.295

Charge on C = -0.483

Charge on H = +0.269

In [P(CH3)4]+] ion:

Charge on P = +1.664

Charge on C = -1.060

Charge on H = +0.298

As can be seen above,the positive charge is located on the centre ion in [P(CH3)4]+] ion(p atom in this case), but it is not located on the N atom in [N(CH3)4]+] ion.

Q1:What does the "formal" positive charge on the N represent in the traditional picture?

It means there is a dative bond between one of the N and H. The lone pair electrons on nitrogen contribute to form the covalent bond. So from this
representation, the N is positive because loss of one of the hydrogen make it become positive.

Q2:On what atoms is the positive charge actually located for this cation?

Hydrogen atoms carry the positive charge.

=='''Mini project:MOs'''==
[[File:Finalmo_lj2.PNG|1200px|thumb|mo10|left]]

[[File:FINALMO_19.PNG|1400px|thumb|mo19|left]]

[[File:ZHONGYUZUOWANLE.PNG|1800px|thumb|mo7|left]]

Rep:Mod:LJ4717 INORGANIC

2019-05-24T14:58:29Z

Lj4717: /* Mini project:MOs */

== '''BH3 Molecule''' ==

==='''Basis Set'''===

B3LYP/6-31G(d,p)
==='''item'''===

Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000017 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''low frequency table'''===
Low frequencies --- -11.7227 -11.7149 -6.6070 0.0002 0.0278 0.4278
Low frequencies --- 1162.9743 1213.1388 1213.1390

===='''Frequency Link'''====

Frequency file: [[Media:BH3S_L_FRQ.LOG]]

==='''summary'''===
[[File:BH3S_LJ.PNG]]

==='''Jmol 3D Model'''===

<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>YOURNAME_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''6 vibrations'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92.6
|A2
|yes
|out-of-plane bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126.3
|E
|yes
|asymmetric stretch
|-
|2716
|126.3
|E
|yes
|symmetric stretch
|}
==='''spectrum'''===
[[File:Spec_lj.PNG]]
===='''Questions'''====

Question:In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.

Answer:As can be seen on the spectrum, there are only 3 peaks although there are 6 vibration modes in total. Bending mode 2 and 3 are degenerated as stretching mode 5 and 6 are degenerated,which corresponds to 2 peaks on spectrum. However, mode 4 is not IR active because there is no dipole moment. The vibration mode 1 corresponds to another peak, therefore, only 3 peaks shown in the spectrum.

==='''MO diagram'''===

[[File:LJ_BH3_MO.PNG]]

Reference: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf

===='''Questions'''====

Question:Are there any significant differences between the real and LCAO MOs? What does this say about the accuracy and usefulness of qualitative MO theory?

Answer:LCAO MOs represents the time-averaged electron distribution around an molecule but it is dynamic in reality.The LCAO MOs theory is consistent with the occupied and non-bonding MOs but not for unoccupied MOs.

== '''NH3 Molecule''' ==
==='''Basis Set'''===

B3LYP/6-31G(d,p)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''summary table'''===
[[File:Summary_nh3.PNG]]
==='''Low Frequencies Table'''===
Low frequencies --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009
Low frequencies --- 789.8268 1652.9579 1652.9579

==='''jmol diagram'''===

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3_FRE_LJ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====
Frequency file: [[Media:NH3_FRE_LJ.LOG]]

== '''NH3BH3 Molecule''' ==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''summary table'''===
[[File:Summary_bh3nh3.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000122 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000540 0.001800 YES
RMS Displacement 0.000297 0.001200 YES

==='''low frequency'''===

Low frequencies --- -0.0614 -0.0457 -0.0065 21.6948 21.7007 40.6047
Low frequencies --- 266.0399 632.3710 640.1443

==='''jmol image'''===
<jmol><jmolApplet>
<title>NH3BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3BH3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Frequency Link'''===

Frequency file: [[Media:NH3BH3_FREQ_lj.LOG]]

=='''Association energy'''==
E(NH3)=-56.55776873 a.u.

E(BH3)=-26.61532362 a.u.

E(NH3BH3)=-83.22468891 a.u.

ΔE= E(NH3BH3)-[E(NH3)+E(BH3)]
= -83.22468891-(-56.55776873-26.61532362) a.u.
= -0.05159656 a.u.
= -0.05159656*2625.5 kJ/mol
= -135.46676828 kJ/mol

===='''Question'''====

Question:Based on your energy calculation is the B-N dative bond weak, medium or strong? What comparison have you made to come to this conclusion?

Answer:B-N covalent bond energy is 389 KJ/mol,which is much greater than our calculated value(135KJ/mol).That means the B-N dative bond is weaker than B-N covalent bond.

=='''NI3 Molecule'''==
==='''summary table'''===
[[File:Summary_ni3_lj.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001108 0.001800 YES
RMS Displacement 0.000520 0.001200 YES

==='''low frequency'''===
Low frequencies --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731
Low frequencies --- 101.3565 101.3572 148.4310
===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Jmol image'''===
<jmol><jmolApplet>
<title>NI3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NI3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Questions'''===
Q: What is your optimised N-I distance?

Answer: 2.18

=='''mini project:[N(CH3)4]+ Ion'''==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000027 0.000300 YES
Maximum Displacement 0.000151 0.001800 YES
RMS Displacement 0.000067 0.001200 YES

==='''summary'''===
[[File:Redo_ion.PNG]]

==='''low frequency'''===
Low frequencies --- -0.0011 -0.0009 -0.0008 22.7128 22.7128 22.7128
Low frequencies --- 190.7452 294.0628 294.0628

===='''Jmol image'''====
<jmol><jmolApplet>
<title>[N(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>LIQUID_ION1_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''frequency link'''===
Frequency file: [[Media:LIQUID_ION1_FREQ.LOG]]

=='''mini project:[P(CH3)4]+ Ion'''==
===='''Basis Set'''====
B3LYP/6-31G(d.p.)

==='''summary'''===
[[File:P_ion_pic.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000126 0.001800 YES
RMS Displacement 0.000050 0.001200 YES

==='''low frequency'''===
Low frequencies --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789
Low frequencies --- 161.5279 195.9707 195.9707

==='''frequency link'''===
Frequency file: [[Media:P_IONS_FREQ.LOG]]
==='''Jmol IMAGE'''===
<jmol><jmolApplet>
<title>[P(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>P_IONS_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
=='''Mini project:Charge Distribution'''==

[[File:Charge_distribution_n.PNG|400px|thumb|charge distribution of [N(CH3)4]+]]

[[File:Cd_p.PNG|400px|thumb|The charge distribution of [P(CH3)4]+]]

In [N(CH3)4]+] ion:

Charge on N = -0.295

Charge on C = -0.483

Charge on H = +0.269

In [P(CH3)4]+] ion:

Charge on P = +1.664

Charge on C = -1.060

Charge on H = +0.298

As can be seen above,the positive charge is located on the centre ion in [P(CH3)4]+] ion(p atom in this case), but it is not located on the N atom in [N(CH3)4]+] ion.

Q1:What does the "formal" positive charge on the N represent in the traditional picture?

It means there is a dative bond between one of the N and H. The lone pair electrons on nitrogen contribute to form the covalent bond. So from this
representation, the N is positive because loss of one of the hydrogen make it become positive.

Q2:On what atoms is the positive charge actually located for this cation?

Hydrogen atoms carry the positive charge.

=='''Mini project:MOs'''==
[[File:Finalmo_lj2.PNG|1200px|thumb|mo10|left]]

[[File:FINALMO_19.PNG|1400px|thumb|mo19|left]]

[[File:ZHONGYUZUOWANLE.PNG|1400px|thumb|mo19|left]]

File:ZHONGYUZUOWANLE.PNG

2019-05-24T14:58:04Z

Lj4717:

Rep:Mod:LJ4717 INORGANIC

2019-05-24T14:41:31Z

Lj4717: /* Mini project:MOs */

== '''BH3 Molecule''' ==

==='''Basis Set'''===

B3LYP/6-31G(d,p)
==='''item'''===

Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000017 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''low frequency table'''===
Low frequencies --- -11.7227 -11.7149 -6.6070 0.0002 0.0278 0.4278
Low frequencies --- 1162.9743 1213.1388 1213.1390

===='''Frequency Link'''====

Frequency file: [[Media:BH3S_L_FRQ.LOG]]

==='''summary'''===
[[File:BH3S_LJ.PNG]]

==='''Jmol 3D Model'''===

<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>YOURNAME_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''6 vibrations'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92.6
|A2
|yes
|out-of-plane bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126.3
|E
|yes
|asymmetric stretch
|-
|2716
|126.3
|E
|yes
|symmetric stretch
|}
==='''spectrum'''===
[[File:Spec_lj.PNG]]
===='''Questions'''====

Question:In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.

Answer:As can be seen on the spectrum, there are only 3 peaks although there are 6 vibration modes in total. Bending mode 2 and 3 are degenerated as stretching mode 5 and 6 are degenerated,which corresponds to 2 peaks on spectrum. However, mode 4 is not IR active because there is no dipole moment. The vibration mode 1 corresponds to another peak, therefore, only 3 peaks shown in the spectrum.

==='''MO diagram'''===

[[File:LJ_BH3_MO.PNG]]

Reference: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf

===='''Questions'''====

Question:Are there any significant differences between the real and LCAO MOs? What does this say about the accuracy and usefulness of qualitative MO theory?

Answer:LCAO MOs represents the time-averaged electron distribution around an molecule but it is dynamic in reality.The LCAO MOs theory is consistent with the occupied and non-bonding MOs but not for unoccupied MOs.

== '''NH3 Molecule''' ==
==='''Basis Set'''===

B3LYP/6-31G(d,p)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''summary table'''===
[[File:Summary_nh3.PNG]]
==='''Low Frequencies Table'''===
Low frequencies --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009
Low frequencies --- 789.8268 1652.9579 1652.9579

==='''jmol diagram'''===

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3_FRE_LJ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====
Frequency file: [[Media:NH3_FRE_LJ.LOG]]

== '''NH3BH3 Molecule''' ==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''summary table'''===
[[File:Summary_bh3nh3.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000122 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000540 0.001800 YES
RMS Displacement 0.000297 0.001200 YES

==='''low frequency'''===

Low frequencies --- -0.0614 -0.0457 -0.0065 21.6948 21.7007 40.6047
Low frequencies --- 266.0399 632.3710 640.1443

==='''jmol image'''===
<jmol><jmolApplet>
<title>NH3BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3BH3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Frequency Link'''===

Frequency file: [[Media:NH3BH3_FREQ_lj.LOG]]

=='''Association energy'''==
E(NH3)=-56.55776873 a.u.

E(BH3)=-26.61532362 a.u.

E(NH3BH3)=-83.22468891 a.u.

ΔE= E(NH3BH3)-[E(NH3)+E(BH3)]
= -83.22468891-(-56.55776873-26.61532362) a.u.
= -0.05159656 a.u.
= -0.05159656*2625.5 kJ/mol
= -135.46676828 kJ/mol

===='''Question'''====

Question:Based on your energy calculation is the B-N dative bond weak, medium or strong? What comparison have you made to come to this conclusion?

Answer:B-N covalent bond energy is 389 KJ/mol,which is much greater than our calculated value(135KJ/mol).That means the B-N dative bond is weaker than B-N covalent bond.

=='''NI3 Molecule'''==
==='''summary table'''===
[[File:Summary_ni3_lj.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001108 0.001800 YES
RMS Displacement 0.000520 0.001200 YES

==='''low frequency'''===
Low frequencies --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731
Low frequencies --- 101.3565 101.3572 148.4310
===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Jmol image'''===
<jmol><jmolApplet>
<title>NI3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NI3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Questions'''===
Q: What is your optimised N-I distance?

Answer: 2.18

=='''mini project:[N(CH3)4]+ Ion'''==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000027 0.000300 YES
Maximum Displacement 0.000151 0.001800 YES
RMS Displacement 0.000067 0.001200 YES

==='''summary'''===
[[File:Redo_ion.PNG]]

==='''low frequency'''===
Low frequencies --- -0.0011 -0.0009 -0.0008 22.7128 22.7128 22.7128
Low frequencies --- 190.7452 294.0628 294.0628

===='''Jmol image'''====
<jmol><jmolApplet>
<title>[N(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>LIQUID_ION1_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''frequency link'''===
Frequency file: [[Media:LIQUID_ION1_FREQ.LOG]]

=='''mini project:[P(CH3)4]+ Ion'''==
===='''Basis Set'''====
B3LYP/6-31G(d.p.)

==='''summary'''===
[[File:P_ion_pic.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000126 0.001800 YES
RMS Displacement 0.000050 0.001200 YES

==='''low frequency'''===
Low frequencies --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789
Low frequencies --- 161.5279 195.9707 195.9707

==='''frequency link'''===
Frequency file: [[Media:P_IONS_FREQ.LOG]]
==='''Jmol IMAGE'''===
<jmol><jmolApplet>
<title>[P(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>P_IONS_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
=='''Mini project:Charge Distribution'''==

[[File:Charge_distribution_n.PNG|400px|thumb|charge distribution of [N(CH3)4]+]]

[[File:Cd_p.PNG|400px|thumb|The charge distribution of [P(CH3)4]+]]

In [N(CH3)4]+] ion:

Charge on N = -0.295

Charge on C = -0.483

Charge on H = +0.269

In [P(CH3)4]+] ion:

Charge on P = +1.664

Charge on C = -1.060

Charge on H = +0.298

As can be seen above,the positive charge is located on the centre ion in [P(CH3)4]+] ion(p atom in this case), but it is not located on the N atom in [N(CH3)4]+] ion.

Q1:What does the "formal" positive charge on the N represent in the traditional picture?

It means there is a dative bond between one of the N and H. The lone pair electrons on nitrogen contribute to form the covalent bond. So from this
representation, the N is positive because loss of one of the hydrogen make it become positive.

Q2:On what atoms is the positive charge actually located for this cation?

Hydrogen atoms carry the positive charge.

=='''Mini project:MOs'''==
[[File:Finalmo_lj2.PNG|1200px|thumb|mo10|left]]

[[File:FINALMO_19.PNG|1400px|thumb|mo19|left]]

Rep:Mod:LJ4717 INORGANIC

2019-05-24T14:41:15Z

Lj4717: /* Mini project:MOs */

== '''BH3 Molecule''' ==

==='''Basis Set'''===

B3LYP/6-31G(d,p)
==='''item'''===

Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000017 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''low frequency table'''===
Low frequencies --- -11.7227 -11.7149 -6.6070 0.0002 0.0278 0.4278
Low frequencies --- 1162.9743 1213.1388 1213.1390

===='''Frequency Link'''====

Frequency file: [[Media:BH3S_L_FRQ.LOG]]

==='''summary'''===
[[File:BH3S_LJ.PNG]]

==='''Jmol 3D Model'''===

<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>YOURNAME_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''6 vibrations'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92.6
|A2
|yes
|out-of-plane bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126.3
|E
|yes
|asymmetric stretch
|-
|2716
|126.3
|E
|yes
|symmetric stretch
|}
==='''spectrum'''===
[[File:Spec_lj.PNG]]
===='''Questions'''====

Question:In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.

Answer:As can be seen on the spectrum, there are only 3 peaks although there are 6 vibration modes in total. Bending mode 2 and 3 are degenerated as stretching mode 5 and 6 are degenerated,which corresponds to 2 peaks on spectrum. However, mode 4 is not IR active because there is no dipole moment. The vibration mode 1 corresponds to another peak, therefore, only 3 peaks shown in the spectrum.

==='''MO diagram'''===

[[File:LJ_BH3_MO.PNG]]

Reference: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf

===='''Questions'''====

Question:Are there any significant differences between the real and LCAO MOs? What does this say about the accuracy and usefulness of qualitative MO theory?

Answer:LCAO MOs represents the time-averaged electron distribution around an molecule but it is dynamic in reality.The LCAO MOs theory is consistent with the occupied and non-bonding MOs but not for unoccupied MOs.

== '''NH3 Molecule''' ==
==='''Basis Set'''===

B3LYP/6-31G(d,p)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''summary table'''===
[[File:Summary_nh3.PNG]]
==='''Low Frequencies Table'''===
Low frequencies --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009
Low frequencies --- 789.8268 1652.9579 1652.9579

==='''jmol diagram'''===

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3_FRE_LJ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====
Frequency file: [[Media:NH3_FRE_LJ.LOG]]

== '''NH3BH3 Molecule''' ==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''summary table'''===
[[File:Summary_bh3nh3.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000122 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000540 0.001800 YES
RMS Displacement 0.000297 0.001200 YES

==='''low frequency'''===

Low frequencies --- -0.0614 -0.0457 -0.0065 21.6948 21.7007 40.6047
Low frequencies --- 266.0399 632.3710 640.1443

==='''jmol image'''===
<jmol><jmolApplet>
<title>NH3BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3BH3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Frequency Link'''===

Frequency file: [[Media:NH3BH3_FREQ_lj.LOG]]

=='''Association energy'''==
E(NH3)=-56.55776873 a.u.

E(BH3)=-26.61532362 a.u.

E(NH3BH3)=-83.22468891 a.u.

ΔE= E(NH3BH3)-[E(NH3)+E(BH3)]
= -83.22468891-(-56.55776873-26.61532362) a.u.
= -0.05159656 a.u.
= -0.05159656*2625.5 kJ/mol
= -135.46676828 kJ/mol

===='''Question'''====

Question:Based on your energy calculation is the B-N dative bond weak, medium or strong? What comparison have you made to come to this conclusion?

Answer:B-N covalent bond energy is 389 KJ/mol,which is much greater than our calculated value(135KJ/mol).That means the B-N dative bond is weaker than B-N covalent bond.

=='''NI3 Molecule'''==
==='''summary table'''===
[[File:Summary_ni3_lj.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001108 0.001800 YES
RMS Displacement 0.000520 0.001200 YES

==='''low frequency'''===
Low frequencies --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731
Low frequencies --- 101.3565 101.3572 148.4310
===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Jmol image'''===
<jmol><jmolApplet>
<title>NI3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NI3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Questions'''===
Q: What is your optimised N-I distance?

Answer: 2.18

=='''mini project:[N(CH3)4]+ Ion'''==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000027 0.000300 YES
Maximum Displacement 0.000151 0.001800 YES
RMS Displacement 0.000067 0.001200 YES

==='''summary'''===
[[File:Redo_ion.PNG]]

==='''low frequency'''===
Low frequencies --- -0.0011 -0.0009 -0.0008 22.7128 22.7128 22.7128
Low frequencies --- 190.7452 294.0628 294.0628

===='''Jmol image'''====
<jmol><jmolApplet>
<title>[N(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>LIQUID_ION1_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''frequency link'''===
Frequency file: [[Media:LIQUID_ION1_FREQ.LOG]]

=='''mini project:[P(CH3)4]+ Ion'''==
===='''Basis Set'''====
B3LYP/6-31G(d.p.)

==='''summary'''===
[[File:P_ion_pic.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000126 0.001800 YES
RMS Displacement 0.000050 0.001200 YES

==='''low frequency'''===
Low frequencies --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789
Low frequencies --- 161.5279 195.9707 195.9707

==='''frequency link'''===
Frequency file: [[Media:P_IONS_FREQ.LOG]]
==='''Jmol IMAGE'''===
<jmol><jmolApplet>
<title>[P(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>P_IONS_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
=='''Mini project:Charge Distribution'''==

[[File:Charge_distribution_n.PNG|400px|thumb|charge distribution of [N(CH3)4]+]]

[[File:Cd_p.PNG|400px|thumb|The charge distribution of [P(CH3)4]+]]

In [N(CH3)4]+] ion:

Charge on N = -0.295

Charge on C = -0.483

Charge on H = +0.269

In [P(CH3)4]+] ion:

Charge on P = +1.664

Charge on C = -1.060

Charge on H = +0.298

As can be seen above,the positive charge is located on the centre ion in [P(CH3)4]+] ion(p atom in this case), but it is not located on the N atom in [N(CH3)4]+] ion.

Q1:What does the "formal" positive charge on the N represent in the traditional picture?

It means there is a dative bond between one of the N and H. The lone pair electrons on nitrogen contribute to form the covalent bond. So from this
representation, the N is positive because loss of one of the hydrogen make it become positive.

Q2:On what atoms is the positive charge actually located for this cation?

Hydrogen atoms carry the positive charge.

=='''Mini project:MOs'''==
[[File:Finalmo_lj2.PNG|1200px|thumb|mo10|left]]

[[File:FINALMO_19.PNG|1200px|thumb|mo10|left]]

File:FINALMO 19.PNG

2019-05-24T14:40:40Z

Lj4717:

Rep:Mod:LJ4717 INORGANIC

2019-05-24T14:19:00Z

Lj4717: /* Mini project:MOs */

== '''BH3 Molecule''' ==

==='''Basis Set'''===

B3LYP/6-31G(d,p)
==='''item'''===

Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000017 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''low frequency table'''===
Low frequencies --- -11.7227 -11.7149 -6.6070 0.0002 0.0278 0.4278
Low frequencies --- 1162.9743 1213.1388 1213.1390

===='''Frequency Link'''====

Frequency file: [[Media:BH3S_L_FRQ.LOG]]

==='''summary'''===
[[File:BH3S_LJ.PNG]]

==='''Jmol 3D Model'''===

<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>YOURNAME_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''6 vibrations'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92.6
|A2
|yes
|out-of-plane bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126.3
|E
|yes
|asymmetric stretch
|-
|2716
|126.3
|E
|yes
|symmetric stretch
|}
==='''spectrum'''===
[[File:Spec_lj.PNG]]
===='''Questions'''====

Question:In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.

Answer:As can be seen on the spectrum, there are only 3 peaks although there are 6 vibration modes in total. Bending mode 2 and 3 are degenerated as stretching mode 5 and 6 are degenerated,which corresponds to 2 peaks on spectrum. However, mode 4 is not IR active because there is no dipole moment. The vibration mode 1 corresponds to another peak, therefore, only 3 peaks shown in the spectrum.

==='''MO diagram'''===

[[File:LJ_BH3_MO.PNG]]

Reference: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf

===='''Questions'''====

Question:Are there any significant differences between the real and LCAO MOs? What does this say about the accuracy and usefulness of qualitative MO theory?

Answer:LCAO MOs represents the time-averaged electron distribution around an molecule but it is dynamic in reality.The LCAO MOs theory is consistent with the occupied and non-bonding MOs but not for unoccupied MOs.

== '''NH3 Molecule''' ==
==='''Basis Set'''===

B3LYP/6-31G(d,p)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''summary table'''===
[[File:Summary_nh3.PNG]]
==='''Low Frequencies Table'''===
Low frequencies --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009
Low frequencies --- 789.8268 1652.9579 1652.9579

==='''jmol diagram'''===

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3_FRE_LJ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====
Frequency file: [[Media:NH3_FRE_LJ.LOG]]

== '''NH3BH3 Molecule''' ==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''summary table'''===
[[File:Summary_bh3nh3.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000122 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000540 0.001800 YES
RMS Displacement 0.000297 0.001200 YES

==='''low frequency'''===

Low frequencies --- -0.0614 -0.0457 -0.0065 21.6948 21.7007 40.6047
Low frequencies --- 266.0399 632.3710 640.1443

==='''jmol image'''===
<jmol><jmolApplet>
<title>NH3BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3BH3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Frequency Link'''===

Frequency file: [[Media:NH3BH3_FREQ_lj.LOG]]

=='''Association energy'''==
E(NH3)=-56.55776873 a.u.

E(BH3)=-26.61532362 a.u.

E(NH3BH3)=-83.22468891 a.u.

ΔE= E(NH3BH3)-[E(NH3)+E(BH3)]
= -83.22468891-(-56.55776873-26.61532362) a.u.
= -0.05159656 a.u.
= -0.05159656*2625.5 kJ/mol
= -135.46676828 kJ/mol

===='''Question'''====

Question:Based on your energy calculation is the B-N dative bond weak, medium or strong? What comparison have you made to come to this conclusion?

Answer:B-N covalent bond energy is 389 KJ/mol,which is much greater than our calculated value(135KJ/mol).That means the B-N dative bond is weaker than B-N covalent bond.

=='''NI3 Molecule'''==
==='''summary table'''===
[[File:Summary_ni3_lj.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001108 0.001800 YES
RMS Displacement 0.000520 0.001200 YES

==='''low frequency'''===
Low frequencies --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731
Low frequencies --- 101.3565 101.3572 148.4310
===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Jmol image'''===
<jmol><jmolApplet>
<title>NI3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NI3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Questions'''===
Q: What is your optimised N-I distance?

Answer: 2.18

=='''mini project:[N(CH3)4]+ Ion'''==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000027 0.000300 YES
Maximum Displacement 0.000151 0.001800 YES
RMS Displacement 0.000067 0.001200 YES

==='''summary'''===
[[File:Redo_ion.PNG]]

==='''low frequency'''===
Low frequencies --- -0.0011 -0.0009 -0.0008 22.7128 22.7128 22.7128
Low frequencies --- 190.7452 294.0628 294.0628

===='''Jmol image'''====
<jmol><jmolApplet>
<title>[N(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>LIQUID_ION1_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''frequency link'''===
Frequency file: [[Media:LIQUID_ION1_FREQ.LOG]]

=='''mini project:[P(CH3)4]+ Ion'''==
===='''Basis Set'''====
B3LYP/6-31G(d.p.)

==='''summary'''===
[[File:P_ion_pic.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000126 0.001800 YES
RMS Displacement 0.000050 0.001200 YES

==='''low frequency'''===
Low frequencies --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789
Low frequencies --- 161.5279 195.9707 195.9707

==='''frequency link'''===
Frequency file: [[Media:P_IONS_FREQ.LOG]]
==='''Jmol IMAGE'''===
<jmol><jmolApplet>
<title>[P(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>P_IONS_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
=='''Mini project:Charge Distribution'''==

[[File:Charge_distribution_n.PNG|400px|thumb|charge distribution of [N(CH3)4]+]]

[[File:Cd_p.PNG|400px|thumb|The charge distribution of [P(CH3)4]+]]

In [N(CH3)4]+] ion:

Charge on N = -0.295

Charge on C = -0.483

Charge on H = +0.269

In [P(CH3)4]+] ion:

Charge on P = +1.664

Charge on C = -1.060

Charge on H = +0.298

As can be seen above,the positive charge is located on the centre ion in [P(CH3)4]+] ion(p atom in this case), but it is not located on the N atom in [N(CH3)4]+] ion.

Q1:What does the "formal" positive charge on the N represent in the traditional picture?

It means there is a dative bond between one of the N and H. The lone pair electrons on nitrogen contribute to form the covalent bond. So from this
representation, the N is positive because loss of one of the hydrogen make it become positive.

Q2:On what atoms is the positive charge actually located for this cation?

Hydrogen atoms carry the positive charge.

=='''Mini project:MOs'''==
[[File:Finalmo_lj2.PNG|1200px|thumb|mo10|left]]

Rep:Mod:LJ4717 INORGANIC

2019-05-24T14:14:22Z

Lj4717: /* Mini project:MOs */

== '''BH3 Molecule''' ==

==='''Basis Set'''===

B3LYP/6-31G(d,p)
==='''item'''===

Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000017 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''low frequency table'''===
Low frequencies --- -11.7227 -11.7149 -6.6070 0.0002 0.0278 0.4278
Low frequencies --- 1162.9743 1213.1388 1213.1390

===='''Frequency Link'''====

Frequency file: [[Media:BH3S_L_FRQ.LOG]]

==='''summary'''===
[[File:BH3S_LJ.PNG]]

==='''Jmol 3D Model'''===

<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>YOURNAME_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''6 vibrations'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92.6
|A2
|yes
|out-of-plane bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126.3
|E
|yes
|asymmetric stretch
|-
|2716
|126.3
|E
|yes
|symmetric stretch
|}
==='''spectrum'''===
[[File:Spec_lj.PNG]]
===='''Questions'''====

Question:In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.

Answer:As can be seen on the spectrum, there are only 3 peaks although there are 6 vibration modes in total. Bending mode 2 and 3 are degenerated as stretching mode 5 and 6 are degenerated,which corresponds to 2 peaks on spectrum. However, mode 4 is not IR active because there is no dipole moment. The vibration mode 1 corresponds to another peak, therefore, only 3 peaks shown in the spectrum.

==='''MO diagram'''===

[[File:LJ_BH3_MO.PNG]]

Reference: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf

===='''Questions'''====

Question:Are there any significant differences between the real and LCAO MOs? What does this say about the accuracy and usefulness of qualitative MO theory?

Answer:LCAO MOs represents the time-averaged electron distribution around an molecule but it is dynamic in reality.The LCAO MOs theory is consistent with the occupied and non-bonding MOs but not for unoccupied MOs.

== '''NH3 Molecule''' ==
==='''Basis Set'''===

B3LYP/6-31G(d,p)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''summary table'''===
[[File:Summary_nh3.PNG]]
==='''Low Frequencies Table'''===
Low frequencies --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009
Low frequencies --- 789.8268 1652.9579 1652.9579

==='''jmol diagram'''===

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3_FRE_LJ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====
Frequency file: [[Media:NH3_FRE_LJ.LOG]]

== '''NH3BH3 Molecule''' ==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''summary table'''===
[[File:Summary_bh3nh3.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000122 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000540 0.001800 YES
RMS Displacement 0.000297 0.001200 YES

==='''low frequency'''===

Low frequencies --- -0.0614 -0.0457 -0.0065 21.6948 21.7007 40.6047
Low frequencies --- 266.0399 632.3710 640.1443

==='''jmol image'''===
<jmol><jmolApplet>
<title>NH3BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3BH3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Frequency Link'''===

Frequency file: [[Media:NH3BH3_FREQ_lj.LOG]]

=='''Association energy'''==
E(NH3)=-56.55776873 a.u.

E(BH3)=-26.61532362 a.u.

E(NH3BH3)=-83.22468891 a.u.

ΔE= E(NH3BH3)-[E(NH3)+E(BH3)]
= -83.22468891-(-56.55776873-26.61532362) a.u.
= -0.05159656 a.u.
= -0.05159656*2625.5 kJ/mol
= -135.46676828 kJ/mol

===='''Question'''====

Question:Based on your energy calculation is the B-N dative bond weak, medium or strong? What comparison have you made to come to this conclusion?

Answer:B-N covalent bond energy is 389 KJ/mol,which is much greater than our calculated value(135KJ/mol).That means the B-N dative bond is weaker than B-N covalent bond.

=='''NI3 Molecule'''==
==='''summary table'''===
[[File:Summary_ni3_lj.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001108 0.001800 YES
RMS Displacement 0.000520 0.001200 YES

==='''low frequency'''===
Low frequencies --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731
Low frequencies --- 101.3565 101.3572 148.4310
===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Jmol image'''===
<jmol><jmolApplet>
<title>NI3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NI3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Questions'''===
Q: What is your optimised N-I distance?

Answer: 2.18

=='''mini project:[N(CH3)4]+ Ion'''==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000027 0.000300 YES
Maximum Displacement 0.000151 0.001800 YES
RMS Displacement 0.000067 0.001200 YES

==='''summary'''===
[[File:Redo_ion.PNG]]

==='''low frequency'''===
Low frequencies --- -0.0011 -0.0009 -0.0008 22.7128 22.7128 22.7128
Low frequencies --- 190.7452 294.0628 294.0628

===='''Jmol image'''====
<jmol><jmolApplet>
<title>[N(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>LIQUID_ION1_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''frequency link'''===
Frequency file: [[Media:LIQUID_ION1_FREQ.LOG]]

=='''mini project:[P(CH3)4]+ Ion'''==
===='''Basis Set'''====
B3LYP/6-31G(d.p.)

==='''summary'''===
[[File:P_ion_pic.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000126 0.001800 YES
RMS Displacement 0.000050 0.001200 YES

==='''low frequency'''===
Low frequencies --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789
Low frequencies --- 161.5279 195.9707 195.9707

==='''frequency link'''===
Frequency file: [[Media:P_IONS_FREQ.LOG]]
==='''Jmol IMAGE'''===
<jmol><jmolApplet>
<title>[P(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>P_IONS_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
=='''Mini project:Charge Distribution'''==

[[File:Charge_distribution_n.PNG|400px|thumb|charge distribution of [N(CH3)4]+]]

[[File:Cd_p.PNG|400px|thumb|The charge distribution of [P(CH3)4]+]]

In [N(CH3)4]+] ion:

Charge on N = -0.295

Charge on C = -0.483

Charge on H = +0.269

In [P(CH3)4]+] ion:

Charge on P = +1.664

Charge on C = -1.060

Charge on H = +0.298

As can be seen above,the positive charge is located on the centre ion in [P(CH3)4]+] ion(p atom in this case), but it is not located on the N atom in [N(CH3)4]+] ion.

Q1:What does the "formal" positive charge on the N represent in the traditional picture?

It means there is a dative bond between one of the N and H. The lone pair electrons on nitrogen contribute to form the covalent bond. So from this
representation, the N is positive because loss of one of the hydrogen make it become positive.

Q2:On what atoms is the positive charge actually located for this cation?

Hydrogen atoms carry the positive charge.

=='''Mini project:MOs'''==
[[File:Finalmo_lj2.PNG|1000px|thumb|mo9|left]]

Rep:Mod:LJ4717 INORGANIC

2019-05-24T14:14:11Z

Lj4717: /* Mini project:MOs */

== '''BH3 Molecule''' ==

==='''Basis Set'''===

B3LYP/6-31G(d,p)
==='''item'''===

Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000017 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''low frequency table'''===
Low frequencies --- -11.7227 -11.7149 -6.6070 0.0002 0.0278 0.4278
Low frequencies --- 1162.9743 1213.1388 1213.1390

===='''Frequency Link'''====

Frequency file: [[Media:BH3S_L_FRQ.LOG]]

==='''summary'''===
[[File:BH3S_LJ.PNG]]

==='''Jmol 3D Model'''===

<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>YOURNAME_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''6 vibrations'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92.6
|A2
|yes
|out-of-plane bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126.3
|E
|yes
|asymmetric stretch
|-
|2716
|126.3
|E
|yes
|symmetric stretch
|}
==='''spectrum'''===
[[File:Spec_lj.PNG]]
===='''Questions'''====

Question:In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.

Answer:As can be seen on the spectrum, there are only 3 peaks although there are 6 vibration modes in total. Bending mode 2 and 3 are degenerated as stretching mode 5 and 6 are degenerated,which corresponds to 2 peaks on spectrum. However, mode 4 is not IR active because there is no dipole moment. The vibration mode 1 corresponds to another peak, therefore, only 3 peaks shown in the spectrum.

==='''MO diagram'''===

[[File:LJ_BH3_MO.PNG]]

Reference: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf

===='''Questions'''====

Question:Are there any significant differences between the real and LCAO MOs? What does this say about the accuracy and usefulness of qualitative MO theory?

Answer:LCAO MOs represents the time-averaged electron distribution around an molecule but it is dynamic in reality.The LCAO MOs theory is consistent with the occupied and non-bonding MOs but not for unoccupied MOs.

== '''NH3 Molecule''' ==
==='''Basis Set'''===

B3LYP/6-31G(d,p)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''summary table'''===
[[File:Summary_nh3.PNG]]
==='''Low Frequencies Table'''===
Low frequencies --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009
Low frequencies --- 789.8268 1652.9579 1652.9579

==='''jmol diagram'''===

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3_FRE_LJ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====
Frequency file: [[Media:NH3_FRE_LJ.LOG]]

== '''NH3BH3 Molecule''' ==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''summary table'''===
[[File:Summary_bh3nh3.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000122 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000540 0.001800 YES
RMS Displacement 0.000297 0.001200 YES

==='''low frequency'''===

Low frequencies --- -0.0614 -0.0457 -0.0065 21.6948 21.7007 40.6047
Low frequencies --- 266.0399 632.3710 640.1443

==='''jmol image'''===
<jmol><jmolApplet>
<title>NH3BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3BH3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Frequency Link'''===

Frequency file: [[Media:NH3BH3_FREQ_lj.LOG]]

=='''Association energy'''==
E(NH3)=-56.55776873 a.u.

E(BH3)=-26.61532362 a.u.

E(NH3BH3)=-83.22468891 a.u.

ΔE= E(NH3BH3)-[E(NH3)+E(BH3)]
= -83.22468891-(-56.55776873-26.61532362) a.u.
= -0.05159656 a.u.
= -0.05159656*2625.5 kJ/mol
= -135.46676828 kJ/mol

===='''Question'''====

Question:Based on your energy calculation is the B-N dative bond weak, medium or strong? What comparison have you made to come to this conclusion?

Answer:B-N covalent bond energy is 389 KJ/mol,which is much greater than our calculated value(135KJ/mol).That means the B-N dative bond is weaker than B-N covalent bond.

=='''NI3 Molecule'''==
==='''summary table'''===
[[File:Summary_ni3_lj.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001108 0.001800 YES
RMS Displacement 0.000520 0.001200 YES

==='''low frequency'''===
Low frequencies --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731
Low frequencies --- 101.3565 101.3572 148.4310
===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Jmol image'''===
<jmol><jmolApplet>
<title>NI3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NI3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Questions'''===
Q: What is your optimised N-I distance?

Answer: 2.18

=='''mini project:[N(CH3)4]+ Ion'''==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000027 0.000300 YES
Maximum Displacement 0.000151 0.001800 YES
RMS Displacement 0.000067 0.001200 YES

==='''summary'''===
[[File:Redo_ion.PNG]]

==='''low frequency'''===
Low frequencies --- -0.0011 -0.0009 -0.0008 22.7128 22.7128 22.7128
Low frequencies --- 190.7452 294.0628 294.0628

===='''Jmol image'''====
<jmol><jmolApplet>
<title>[N(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>LIQUID_ION1_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''frequency link'''===
Frequency file: [[Media:LIQUID_ION1_FREQ.LOG]]

=='''mini project:[P(CH3)4]+ Ion'''==
===='''Basis Set'''====
B3LYP/6-31G(d.p.)

==='''summary'''===
[[File:P_ion_pic.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000126 0.001800 YES
RMS Displacement 0.000050 0.001200 YES

==='''low frequency'''===
Low frequencies --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789
Low frequencies --- 161.5279 195.9707 195.9707

==='''frequency link'''===
Frequency file: [[Media:P_IONS_FREQ.LOG]]
==='''Jmol IMAGE'''===
<jmol><jmolApplet>
<title>[P(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>P_IONS_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
=='''Mini project:Charge Distribution'''==

[[File:Charge_distribution_n.PNG|400px|thumb|charge distribution of [N(CH3)4]+]]

[[File:Cd_p.PNG|400px|thumb|The charge distribution of [P(CH3)4]+]]

In [N(CH3)4]+] ion:

Charge on N = -0.295

Charge on C = -0.483

Charge on H = +0.269

In [P(CH3)4]+] ion:

Charge on P = +1.664

Charge on C = -1.060

Charge on H = +0.298

As can be seen above,the positive charge is located on the centre ion in [P(CH3)4]+] ion(p atom in this case), but it is not located on the N atom in [N(CH3)4]+] ion.

Q1:What does the "formal" positive charge on the N represent in the traditional picture?

It means there is a dative bond between one of the N and H. The lone pair electrons on nitrogen contribute to form the covalent bond. So from this
representation, the N is positive because loss of one of the hydrogen make it become positive.

Q2:On what atoms is the positive charge actually located for this cation?

Hydrogen atoms carry the positive charge.

=='''Mini project:MOs'''==
[[File:Finalmo_lj2.PNG|1000px|thumb|mo9]]

Rep:Mod:LJ4717 INORGANIC

2019-05-24T14:13:35Z

Lj4717: /* Mini project:MOs */

== '''BH3 Molecule''' ==

==='''Basis Set'''===

B3LYP/6-31G(d,p)
==='''item'''===

Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000017 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''low frequency table'''===
Low frequencies --- -11.7227 -11.7149 -6.6070 0.0002 0.0278 0.4278
Low frequencies --- 1162.9743 1213.1388 1213.1390

===='''Frequency Link'''====

Frequency file: [[Media:BH3S_L_FRQ.LOG]]

==='''summary'''===
[[File:BH3S_LJ.PNG]]

==='''Jmol 3D Model'''===

<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>YOURNAME_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''6 vibrations'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92.6
|A2
|yes
|out-of-plane bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126.3
|E
|yes
|asymmetric stretch
|-
|2716
|126.3
|E
|yes
|symmetric stretch
|}
==='''spectrum'''===
[[File:Spec_lj.PNG]]
===='''Questions'''====

Question:In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.

Answer:As can be seen on the spectrum, there are only 3 peaks although there are 6 vibration modes in total. Bending mode 2 and 3 are degenerated as stretching mode 5 and 6 are degenerated,which corresponds to 2 peaks on spectrum. However, mode 4 is not IR active because there is no dipole moment. The vibration mode 1 corresponds to another peak, therefore, only 3 peaks shown in the spectrum.

==='''MO diagram'''===

[[File:LJ_BH3_MO.PNG]]

Reference: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf

===='''Questions'''====

Question:Are there any significant differences between the real and LCAO MOs? What does this say about the accuracy and usefulness of qualitative MO theory?

Answer:LCAO MOs represents the time-averaged electron distribution around an molecule but it is dynamic in reality.The LCAO MOs theory is consistent with the occupied and non-bonding MOs but not for unoccupied MOs.

== '''NH3 Molecule''' ==
==='''Basis Set'''===

B3LYP/6-31G(d,p)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''summary table'''===
[[File:Summary_nh3.PNG]]
==='''Low Frequencies Table'''===
Low frequencies --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009
Low frequencies --- 789.8268 1652.9579 1652.9579

==='''jmol diagram'''===

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3_FRE_LJ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====
Frequency file: [[Media:NH3_FRE_LJ.LOG]]

== '''NH3BH3 Molecule''' ==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''summary table'''===
[[File:Summary_bh3nh3.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000122 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000540 0.001800 YES
RMS Displacement 0.000297 0.001200 YES

==='''low frequency'''===

Low frequencies --- -0.0614 -0.0457 -0.0065 21.6948 21.7007 40.6047
Low frequencies --- 266.0399 632.3710 640.1443

==='''jmol image'''===
<jmol><jmolApplet>
<title>NH3BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3BH3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Frequency Link'''===

Frequency file: [[Media:NH3BH3_FREQ_lj.LOG]]

=='''Association energy'''==
E(NH3)=-56.55776873 a.u.

E(BH3)=-26.61532362 a.u.

E(NH3BH3)=-83.22468891 a.u.

ΔE= E(NH3BH3)-[E(NH3)+E(BH3)]
= -83.22468891-(-56.55776873-26.61532362) a.u.
= -0.05159656 a.u.
= -0.05159656*2625.5 kJ/mol
= -135.46676828 kJ/mol

===='''Question'''====

Question:Based on your energy calculation is the B-N dative bond weak, medium or strong? What comparison have you made to come to this conclusion?

Answer:B-N covalent bond energy is 389 KJ/mol,which is much greater than our calculated value(135KJ/mol).That means the B-N dative bond is weaker than B-N covalent bond.

=='''NI3 Molecule'''==
==='''summary table'''===
[[File:Summary_ni3_lj.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001108 0.001800 YES
RMS Displacement 0.000520 0.001200 YES

==='''low frequency'''===
Low frequencies --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731
Low frequencies --- 101.3565 101.3572 148.4310
===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Jmol image'''===
<jmol><jmolApplet>
<title>NI3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NI3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Questions'''===
Q: What is your optimised N-I distance?

Answer: 2.18

=='''mini project:[N(CH3)4]+ Ion'''==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000027 0.000300 YES
Maximum Displacement 0.000151 0.001800 YES
RMS Displacement 0.000067 0.001200 YES

==='''summary'''===
[[File:Redo_ion.PNG]]

==='''low frequency'''===
Low frequencies --- -0.0011 -0.0009 -0.0008 22.7128 22.7128 22.7128
Low frequencies --- 190.7452 294.0628 294.0628

===='''Jmol image'''====
<jmol><jmolApplet>
<title>[N(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>LIQUID_ION1_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''frequency link'''===
Frequency file: [[Media:LIQUID_ION1_FREQ.LOG]]

=='''mini project:[P(CH3)4]+ Ion'''==
===='''Basis Set'''====
B3LYP/6-31G(d.p.)

==='''summary'''===
[[File:P_ion_pic.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000126 0.001800 YES
RMS Displacement 0.000050 0.001200 YES

==='''low frequency'''===
Low frequencies --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789
Low frequencies --- 161.5279 195.9707 195.9707

==='''frequency link'''===
Frequency file: [[Media:P_IONS_FREQ.LOG]]
==='''Jmol IMAGE'''===
<jmol><jmolApplet>
<title>[P(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>P_IONS_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
=='''Mini project:Charge Distribution'''==

[[File:Charge_distribution_n.PNG|400px|thumb|charge distribution of [N(CH3)4]+]]

[[File:Cd_p.PNG|400px|thumb|The charge distribution of [P(CH3)4]+]]

In [N(CH3)4]+] ion:

Charge on N = -0.295

Charge on C = -0.483

Charge on H = +0.269

In [P(CH3)4]+] ion:

Charge on P = +1.664

Charge on C = -1.060

Charge on H = +0.298

As can be seen above,the positive charge is located on the centre ion in [P(CH3)4]+] ion(p atom in this case), but it is not located on the N atom in [N(CH3)4]+] ion.

Q1:What does the "formal" positive charge on the N represent in the traditional picture?

It means there is a dative bond between one of the N and H. The lone pair electrons on nitrogen contribute to form the covalent bond. So from this
representation, the N is positive because loss of one of the hydrogen make it become positive.

Q2:On what atoms is the positive charge actually located for this cation?

Hydrogen atoms carry the positive charge.

=='''Mini project:MOs'''==
[[File:Finalmo_lj2.PNG|thumb|mo9]]

Rep:Mod:LJ4717 INORGANIC

2019-05-24T14:12:59Z

Lj4717: /* Mini project:MOs */

== '''BH3 Molecule''' ==

==='''Basis Set'''===

B3LYP/6-31G(d,p)
==='''item'''===

Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000017 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''low frequency table'''===
Low frequencies --- -11.7227 -11.7149 -6.6070 0.0002 0.0278 0.4278
Low frequencies --- 1162.9743 1213.1388 1213.1390

===='''Frequency Link'''====

Frequency file: [[Media:BH3S_L_FRQ.LOG]]

==='''summary'''===
[[File:BH3S_LJ.PNG]]

==='''Jmol 3D Model'''===

<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>YOURNAME_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''6 vibrations'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92.6
|A2
|yes
|out-of-plane bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126.3
|E
|yes
|asymmetric stretch
|-
|2716
|126.3
|E
|yes
|symmetric stretch
|}
==='''spectrum'''===
[[File:Spec_lj.PNG]]
===='''Questions'''====

Question:In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.

Answer:As can be seen on the spectrum, there are only 3 peaks although there are 6 vibration modes in total. Bending mode 2 and 3 are degenerated as stretching mode 5 and 6 are degenerated,which corresponds to 2 peaks on spectrum. However, mode 4 is not IR active because there is no dipole moment. The vibration mode 1 corresponds to another peak, therefore, only 3 peaks shown in the spectrum.

==='''MO diagram'''===

[[File:LJ_BH3_MO.PNG]]

Reference: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf

===='''Questions'''====

Question:Are there any significant differences between the real and LCAO MOs? What does this say about the accuracy and usefulness of qualitative MO theory?

Answer:LCAO MOs represents the time-averaged electron distribution around an molecule but it is dynamic in reality.The LCAO MOs theory is consistent with the occupied and non-bonding MOs but not for unoccupied MOs.

== '''NH3 Molecule''' ==
==='''Basis Set'''===

B3LYP/6-31G(d,p)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''summary table'''===
[[File:Summary_nh3.PNG]]
==='''Low Frequencies Table'''===
Low frequencies --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009
Low frequencies --- 789.8268 1652.9579 1652.9579

==='''jmol diagram'''===

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3_FRE_LJ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====
Frequency file: [[Media:NH3_FRE_LJ.LOG]]

== '''NH3BH3 Molecule''' ==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''summary table'''===
[[File:Summary_bh3nh3.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000122 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000540 0.001800 YES
RMS Displacement 0.000297 0.001200 YES

==='''low frequency'''===

Low frequencies --- -0.0614 -0.0457 -0.0065 21.6948 21.7007 40.6047
Low frequencies --- 266.0399 632.3710 640.1443

==='''jmol image'''===
<jmol><jmolApplet>
<title>NH3BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3BH3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Frequency Link'''===

Frequency file: [[Media:NH3BH3_FREQ_lj.LOG]]

=='''Association energy'''==
E(NH3)=-56.55776873 a.u.

E(BH3)=-26.61532362 a.u.

E(NH3BH3)=-83.22468891 a.u.

ΔE= E(NH3BH3)-[E(NH3)+E(BH3)]
= -83.22468891-(-56.55776873-26.61532362) a.u.
= -0.05159656 a.u.
= -0.05159656*2625.5 kJ/mol
= -135.46676828 kJ/mol

===='''Question'''====

Question:Based on your energy calculation is the B-N dative bond weak, medium or strong? What comparison have you made to come to this conclusion?

Answer:B-N covalent bond energy is 389 KJ/mol,which is much greater than our calculated value(135KJ/mol).That means the B-N dative bond is weaker than B-N covalent bond.

=='''NI3 Molecule'''==
==='''summary table'''===
[[File:Summary_ni3_lj.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001108 0.001800 YES
RMS Displacement 0.000520 0.001200 YES

==='''low frequency'''===
Low frequencies --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731
Low frequencies --- 101.3565 101.3572 148.4310
===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Jmol image'''===
<jmol><jmolApplet>
<title>NI3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NI3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Questions'''===
Q: What is your optimised N-I distance?

Answer: 2.18

=='''mini project:[N(CH3)4]+ Ion'''==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000027 0.000300 YES
Maximum Displacement 0.000151 0.001800 YES
RMS Displacement 0.000067 0.001200 YES

==='''summary'''===
[[File:Redo_ion.PNG]]

==='''low frequency'''===
Low frequencies --- -0.0011 -0.0009 -0.0008 22.7128 22.7128 22.7128
Low frequencies --- 190.7452 294.0628 294.0628

===='''Jmol image'''====
<jmol><jmolApplet>
<title>[N(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>LIQUID_ION1_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''frequency link'''===
Frequency file: [[Media:LIQUID_ION1_FREQ.LOG]]

=='''mini project:[P(CH3)4]+ Ion'''==
===='''Basis Set'''====
B3LYP/6-31G(d.p.)

==='''summary'''===
[[File:P_ion_pic.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000126 0.001800 YES
RMS Displacement 0.000050 0.001200 YES

==='''low frequency'''===
Low frequencies --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789
Low frequencies --- 161.5279 195.9707 195.9707

==='''frequency link'''===
Frequency file: [[Media:P_IONS_FREQ.LOG]]
==='''Jmol IMAGE'''===
<jmol><jmolApplet>
<title>[P(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>P_IONS_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
=='''Mini project:Charge Distribution'''==

[[File:Charge_distribution_n.PNG|400px|thumb|charge distribution of [N(CH3)4]+]]

[[File:Cd_p.PNG|400px|thumb|The charge distribution of [P(CH3)4]+]]

In [N(CH3)4]+] ion:

Charge on N = -0.295

Charge on C = -0.483

Charge on H = +0.269

In [P(CH3)4]+] ion:

Charge on P = +1.664

Charge on C = -1.060

Charge on H = +0.298

As can be seen above,the positive charge is located on the centre ion in [P(CH3)4]+] ion(p atom in this case), but it is not located on the N atom in [N(CH3)4]+] ion.

Q1:What does the "formal" positive charge on the N represent in the traditional picture?

It means there is a dative bond between one of the N and H. The lone pair electrons on nitrogen contribute to form the covalent bond. So from this
representation, the N is positive because loss of one of the hydrogen make it become positive.

Q2:On what atoms is the positive charge actually located for this cation?

Hydrogen atoms carry the positive charge.

=='''Mini project:MOs'''==
[[File:Finalmo_lj2.PNG]]

File:Finalmo lj2.PNG

2019-05-24T14:12:48Z

Lj4717:

Rep:Mod:LJ4717 INORGANIC

2019-05-24T14:11:31Z

Lj4717: /* Mini project:MOs */

== '''BH3 Molecule''' ==

==='''Basis Set'''===

B3LYP/6-31G(d,p)
==='''item'''===

Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000017 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''low frequency table'''===
Low frequencies --- -11.7227 -11.7149 -6.6070 0.0002 0.0278 0.4278
Low frequencies --- 1162.9743 1213.1388 1213.1390

===='''Frequency Link'''====

Frequency file: [[Media:BH3S_L_FRQ.LOG]]

==='''summary'''===
[[File:BH3S_LJ.PNG]]

==='''Jmol 3D Model'''===

<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>YOURNAME_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''6 vibrations'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92.6
|A2
|yes
|out-of-plane bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126.3
|E
|yes
|asymmetric stretch
|-
|2716
|126.3
|E
|yes
|symmetric stretch
|}
==='''spectrum'''===
[[File:Spec_lj.PNG]]
===='''Questions'''====

Question:In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.

Answer:As can be seen on the spectrum, there are only 3 peaks although there are 6 vibration modes in total. Bending mode 2 and 3 are degenerated as stretching mode 5 and 6 are degenerated,which corresponds to 2 peaks on spectrum. However, mode 4 is not IR active because there is no dipole moment. The vibration mode 1 corresponds to another peak, therefore, only 3 peaks shown in the spectrum.

==='''MO diagram'''===

[[File:LJ_BH3_MO.PNG]]

Reference: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf

===='''Questions'''====

Question:Are there any significant differences between the real and LCAO MOs? What does this say about the accuracy and usefulness of qualitative MO theory?

Answer:LCAO MOs represents the time-averaged electron distribution around an molecule but it is dynamic in reality.The LCAO MOs theory is consistent with the occupied and non-bonding MOs but not for unoccupied MOs.

== '''NH3 Molecule''' ==
==='''Basis Set'''===

B3LYP/6-31G(d,p)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''summary table'''===
[[File:Summary_nh3.PNG]]
==='''Low Frequencies Table'''===
Low frequencies --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009
Low frequencies --- 789.8268 1652.9579 1652.9579

==='''jmol diagram'''===

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3_FRE_LJ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====
Frequency file: [[Media:NH3_FRE_LJ.LOG]]

== '''NH3BH3 Molecule''' ==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''summary table'''===
[[File:Summary_bh3nh3.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000122 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000540 0.001800 YES
RMS Displacement 0.000297 0.001200 YES

==='''low frequency'''===

Low frequencies --- -0.0614 -0.0457 -0.0065 21.6948 21.7007 40.6047
Low frequencies --- 266.0399 632.3710 640.1443

==='''jmol image'''===
<jmol><jmolApplet>
<title>NH3BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3BH3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Frequency Link'''===

Frequency file: [[Media:NH3BH3_FREQ_lj.LOG]]

=='''Association energy'''==
E(NH3)=-56.55776873 a.u.

E(BH3)=-26.61532362 a.u.

E(NH3BH3)=-83.22468891 a.u.

ΔE= E(NH3BH3)-[E(NH3)+E(BH3)]
= -83.22468891-(-56.55776873-26.61532362) a.u.
= -0.05159656 a.u.
= -0.05159656*2625.5 kJ/mol
= -135.46676828 kJ/mol

===='''Question'''====

Question:Based on your energy calculation is the B-N dative bond weak, medium or strong? What comparison have you made to come to this conclusion?

Answer:B-N covalent bond energy is 389 KJ/mol,which is much greater than our calculated value(135KJ/mol).That means the B-N dative bond is weaker than B-N covalent bond.

=='''NI3 Molecule'''==
==='''summary table'''===
[[File:Summary_ni3_lj.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001108 0.001800 YES
RMS Displacement 0.000520 0.001200 YES

==='''low frequency'''===
Low frequencies --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731
Low frequencies --- 101.3565 101.3572 148.4310
===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Jmol image'''===
<jmol><jmolApplet>
<title>NI3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NI3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Questions'''===
Q: What is your optimised N-I distance?

Answer: 2.18

=='''mini project:[N(CH3)4]+ Ion'''==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000027 0.000300 YES
Maximum Displacement 0.000151 0.001800 YES
RMS Displacement 0.000067 0.001200 YES

==='''summary'''===
[[File:Redo_ion.PNG]]

==='''low frequency'''===
Low frequencies --- -0.0011 -0.0009 -0.0008 22.7128 22.7128 22.7128
Low frequencies --- 190.7452 294.0628 294.0628

===='''Jmol image'''====
<jmol><jmolApplet>
<title>[N(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>LIQUID_ION1_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''frequency link'''===
Frequency file: [[Media:LIQUID_ION1_FREQ.LOG]]

=='''mini project:[P(CH3)4]+ Ion'''==
===='''Basis Set'''====
B3LYP/6-31G(d.p.)

==='''summary'''===
[[File:P_ion_pic.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000126 0.001800 YES
RMS Displacement 0.000050 0.001200 YES

==='''low frequency'''===
Low frequencies --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789
Low frequencies --- 161.5279 195.9707 195.9707

==='''frequency link'''===
Frequency file: [[Media:P_IONS_FREQ.LOG]]
==='''Jmol IMAGE'''===
<jmol><jmolApplet>
<title>[P(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>P_IONS_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
=='''Mini project:Charge Distribution'''==

[[File:Charge_distribution_n.PNG|400px|thumb|charge distribution of [N(CH3)4]+]]

[[File:Cd_p.PNG|400px|thumb|The charge distribution of [P(CH3)4]+]]

In [N(CH3)4]+] ion:

Charge on N = -0.295

Charge on C = -0.483

Charge on H = +0.269

In [P(CH3)4]+] ion:

Charge on P = +1.664

Charge on C = -1.060

Charge on H = +0.298

As can be seen above,the positive charge is located on the centre ion in [P(CH3)4]+] ion(p atom in this case), but it is not located on the N atom in [N(CH3)4]+] ion.

Q1:What does the "formal" positive charge on the N represent in the traditional picture?

It means there is a dative bond between one of the N and H. The lone pair electrons on nitrogen contribute to form the covalent bond. So from this
representation, the N is positive because loss of one of the hydrogen make it become positive.

Q2:On what atoms is the positive charge actually located for this cation?

Hydrogen atoms carry the positive charge.

=='''Mini project:MOs'''==
[[File:Finalmo_lj.PNG]]

File:Finalmo lj.PNG

2019-05-24T14:11:04Z

Lj4717:

Rep:Mod:LJ4717 INORGANIC

2019-05-24T14:08:35Z

Lj4717: /* Mini project:MOs */

== '''BH3 Molecule''' ==

==='''Basis Set'''===

B3LYP/6-31G(d,p)
==='''item'''===

Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000017 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''low frequency table'''===
Low frequencies --- -11.7227 -11.7149 -6.6070 0.0002 0.0278 0.4278
Low frequencies --- 1162.9743 1213.1388 1213.1390

===='''Frequency Link'''====

Frequency file: [[Media:BH3S_L_FRQ.LOG]]

==='''summary'''===
[[File:BH3S_LJ.PNG]]

==='''Jmol 3D Model'''===

<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>YOURNAME_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''6 vibrations'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92.6
|A2
|yes
|out-of-plane bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126.3
|E
|yes
|asymmetric stretch
|-
|2716
|126.3
|E
|yes
|symmetric stretch
|}
==='''spectrum'''===
[[File:Spec_lj.PNG]]
===='''Questions'''====

Question:In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.

Answer:As can be seen on the spectrum, there are only 3 peaks although there are 6 vibration modes in total. Bending mode 2 and 3 are degenerated as stretching mode 5 and 6 are degenerated,which corresponds to 2 peaks on spectrum. However, mode 4 is not IR active because there is no dipole moment. The vibration mode 1 corresponds to another peak, therefore, only 3 peaks shown in the spectrum.

==='''MO diagram'''===

[[File:LJ_BH3_MO.PNG]]

Reference: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf

===='''Questions'''====

Question:Are there any significant differences between the real and LCAO MOs? What does this say about the accuracy and usefulness of qualitative MO theory?

Answer:LCAO MOs represents the time-averaged electron distribution around an molecule but it is dynamic in reality.The LCAO MOs theory is consistent with the occupied and non-bonding MOs but not for unoccupied MOs.

== '''NH3 Molecule''' ==
==='''Basis Set'''===

B3LYP/6-31G(d,p)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''summary table'''===
[[File:Summary_nh3.PNG]]
==='''Low Frequencies Table'''===
Low frequencies --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009
Low frequencies --- 789.8268 1652.9579 1652.9579

==='''jmol diagram'''===

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3_FRE_LJ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====
Frequency file: [[Media:NH3_FRE_LJ.LOG]]

== '''NH3BH3 Molecule''' ==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''summary table'''===
[[File:Summary_bh3nh3.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000122 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000540 0.001800 YES
RMS Displacement 0.000297 0.001200 YES

==='''low frequency'''===

Low frequencies --- -0.0614 -0.0457 -0.0065 21.6948 21.7007 40.6047
Low frequencies --- 266.0399 632.3710 640.1443

==='''jmol image'''===
<jmol><jmolApplet>
<title>NH3BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3BH3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Frequency Link'''===

Frequency file: [[Media:NH3BH3_FREQ_lj.LOG]]

=='''Association energy'''==
E(NH3)=-56.55776873 a.u.

E(BH3)=-26.61532362 a.u.

E(NH3BH3)=-83.22468891 a.u.

ΔE= E(NH3BH3)-[E(NH3)+E(BH3)]
= -83.22468891-(-56.55776873-26.61532362) a.u.
= -0.05159656 a.u.
= -0.05159656*2625.5 kJ/mol
= -135.46676828 kJ/mol

===='''Question'''====

Question:Based on your energy calculation is the B-N dative bond weak, medium or strong? What comparison have you made to come to this conclusion?

Answer:B-N covalent bond energy is 389 KJ/mol,which is much greater than our calculated value(135KJ/mol).That means the B-N dative bond is weaker than B-N covalent bond.

=='''NI3 Molecule'''==
==='''summary table'''===
[[File:Summary_ni3_lj.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001108 0.001800 YES
RMS Displacement 0.000520 0.001200 YES

==='''low frequency'''===
Low frequencies --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731
Low frequencies --- 101.3565 101.3572 148.4310
===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Jmol image'''===
<jmol><jmolApplet>
<title>NI3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NI3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Questions'''===
Q: What is your optimised N-I distance?

Answer: 2.18

=='''mini project:[N(CH3)4]+ Ion'''==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000027 0.000300 YES
Maximum Displacement 0.000151 0.001800 YES
RMS Displacement 0.000067 0.001200 YES

==='''summary'''===
[[File:Redo_ion.PNG]]

==='''low frequency'''===
Low frequencies --- -0.0011 -0.0009 -0.0008 22.7128 22.7128 22.7128
Low frequencies --- 190.7452 294.0628 294.0628

===='''Jmol image'''====
<jmol><jmolApplet>
<title>[N(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>LIQUID_ION1_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''frequency link'''===
Frequency file: [[Media:LIQUID_ION1_FREQ.LOG]]

=='''mini project:[P(CH3)4]+ Ion'''==
===='''Basis Set'''====
B3LYP/6-31G(d.p.)

==='''summary'''===
[[File:P_ion_pic.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000126 0.001800 YES
RMS Displacement 0.000050 0.001200 YES

==='''low frequency'''===
Low frequencies --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789
Low frequencies --- 161.5279 195.9707 195.9707

==='''frequency link'''===
Frequency file: [[Media:P_IONS_FREQ.LOG]]
==='''Jmol IMAGE'''===
<jmol><jmolApplet>
<title>[P(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>P_IONS_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
=='''Mini project:Charge Distribution'''==

[[File:Charge_distribution_n.PNG|400px|thumb|charge distribution of [N(CH3)4]+]]

[[File:Cd_p.PNG|400px|thumb|The charge distribution of [P(CH3)4]+]]

In [N(CH3)4]+] ion:

Charge on N = -0.295

Charge on C = -0.483

Charge on H = +0.269

In [P(CH3)4]+] ion:

Charge on P = +1.664

Charge on C = -1.060

Charge on H = +0.298

As can be seen above,the positive charge is located on the centre ion in [P(CH3)4]+] ion(p atom in this case), but it is not located on the N atom in [N(CH3)4]+] ion.

Q1:What does the "formal" positive charge on the N represent in the traditional picture?

It means there is a dative bond between one of the N and H. The lone pair electrons on nitrogen contribute to form the covalent bond. So from this
representation, the N is positive because loss of one of the hydrogen make it become positive.

Q2:On what atoms is the positive charge actually located for this cation?

Hydrogen atoms carry the positive charge.

=='''Mini project:MOs'''==
[[File:Mo10_lj.jpg]]

[[File:Gmo10_lj.PNG]]

File:Gmo10 lj.PNG

2019-05-24T14:08:21Z

Lj4717:

Rep:Mod:LJ4717 INORGANIC

2019-05-24T14:07:58Z

Lj4717: /* Mini project:MOs */

== '''BH3 Molecule''' ==

==='''Basis Set'''===

B3LYP/6-31G(d,p)
==='''item'''===

Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000017 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''low frequency table'''===
Low frequencies --- -11.7227 -11.7149 -6.6070 0.0002 0.0278 0.4278
Low frequencies --- 1162.9743 1213.1388 1213.1390

===='''Frequency Link'''====

Frequency file: [[Media:BH3S_L_FRQ.LOG]]

==='''summary'''===
[[File:BH3S_LJ.PNG]]

==='''Jmol 3D Model'''===

<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>YOURNAME_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''6 vibrations'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92.6
|A2
|yes
|out-of-plane bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126.3
|E
|yes
|asymmetric stretch
|-
|2716
|126.3
|E
|yes
|symmetric stretch
|}
==='''spectrum'''===
[[File:Spec_lj.PNG]]
===='''Questions'''====

Question:In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.

Answer:As can be seen on the spectrum, there are only 3 peaks although there are 6 vibration modes in total. Bending mode 2 and 3 are degenerated as stretching mode 5 and 6 are degenerated,which corresponds to 2 peaks on spectrum. However, mode 4 is not IR active because there is no dipole moment. The vibration mode 1 corresponds to another peak, therefore, only 3 peaks shown in the spectrum.

==='''MO diagram'''===

[[File:LJ_BH3_MO.PNG]]

Reference: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf

===='''Questions'''====

Question:Are there any significant differences between the real and LCAO MOs? What does this say about the accuracy and usefulness of qualitative MO theory?

Answer:LCAO MOs represents the time-averaged electron distribution around an molecule but it is dynamic in reality.The LCAO MOs theory is consistent with the occupied and non-bonding MOs but not for unoccupied MOs.

== '''NH3 Molecule''' ==
==='''Basis Set'''===

B3LYP/6-31G(d,p)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''summary table'''===
[[File:Summary_nh3.PNG]]
==='''Low Frequencies Table'''===
Low frequencies --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009
Low frequencies --- 789.8268 1652.9579 1652.9579

==='''jmol diagram'''===

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3_FRE_LJ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====
Frequency file: [[Media:NH3_FRE_LJ.LOG]]

== '''NH3BH3 Molecule''' ==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''summary table'''===
[[File:Summary_bh3nh3.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000122 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000540 0.001800 YES
RMS Displacement 0.000297 0.001200 YES

==='''low frequency'''===

Low frequencies --- -0.0614 -0.0457 -0.0065 21.6948 21.7007 40.6047
Low frequencies --- 266.0399 632.3710 640.1443

==='''jmol image'''===
<jmol><jmolApplet>
<title>NH3BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3BH3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Frequency Link'''===

Frequency file: [[Media:NH3BH3_FREQ_lj.LOG]]

=='''Association energy'''==
E(NH3)=-56.55776873 a.u.

E(BH3)=-26.61532362 a.u.

E(NH3BH3)=-83.22468891 a.u.

ΔE= E(NH3BH3)-[E(NH3)+E(BH3)]
= -83.22468891-(-56.55776873-26.61532362) a.u.
= -0.05159656 a.u.
= -0.05159656*2625.5 kJ/mol
= -135.46676828 kJ/mol

===='''Question'''====

Question:Based on your energy calculation is the B-N dative bond weak, medium or strong? What comparison have you made to come to this conclusion?

Answer:B-N covalent bond energy is 389 KJ/mol,which is much greater than our calculated value(135KJ/mol).That means the B-N dative bond is weaker than B-N covalent bond.

=='''NI3 Molecule'''==
==='''summary table'''===
[[File:Summary_ni3_lj.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001108 0.001800 YES
RMS Displacement 0.000520 0.001200 YES

==='''low frequency'''===
Low frequencies --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731
Low frequencies --- 101.3565 101.3572 148.4310
===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Jmol image'''===
<jmol><jmolApplet>
<title>NI3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NI3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Questions'''===
Q: What is your optimised N-I distance?

Answer: 2.18

=='''mini project:[N(CH3)4]+ Ion'''==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000027 0.000300 YES
Maximum Displacement 0.000151 0.001800 YES
RMS Displacement 0.000067 0.001200 YES

==='''summary'''===
[[File:Redo_ion.PNG]]

==='''low frequency'''===
Low frequencies --- -0.0011 -0.0009 -0.0008 22.7128 22.7128 22.7128
Low frequencies --- 190.7452 294.0628 294.0628

===='''Jmol image'''====
<jmol><jmolApplet>
<title>[N(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>LIQUID_ION1_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''frequency link'''===
Frequency file: [[Media:LIQUID_ION1_FREQ.LOG]]

=='''mini project:[P(CH3)4]+ Ion'''==
===='''Basis Set'''====
B3LYP/6-31G(d.p.)

==='''summary'''===
[[File:P_ion_pic.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000126 0.001800 YES
RMS Displacement 0.000050 0.001200 YES

==='''low frequency'''===
Low frequencies --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789
Low frequencies --- 161.5279 195.9707 195.9707

==='''frequency link'''===
Frequency file: [[Media:P_IONS_FREQ.LOG]]
==='''Jmol IMAGE'''===
<jmol><jmolApplet>
<title>[P(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>P_IONS_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
=='''Mini project:Charge Distribution'''==

[[File:Charge_distribution_n.PNG|400px|thumb|charge distribution of [N(CH3)4]+]]

[[File:Cd_p.PNG|400px|thumb|The charge distribution of [P(CH3)4]+]]

In [N(CH3)4]+] ion:

Charge on N = -0.295

Charge on C = -0.483

Charge on H = +0.269

In [P(CH3)4]+] ion:

Charge on P = +1.664

Charge on C = -1.060

Charge on H = +0.298

As can be seen above,the positive charge is located on the centre ion in [P(CH3)4]+] ion(p atom in this case), but it is not located on the N atom in [N(CH3)4]+] ion.

Q1:What does the "formal" positive charge on the N represent in the traditional picture?

It means there is a dative bond between one of the N and H. The lone pair electrons on nitrogen contribute to form the covalent bond. So from this
representation, the N is positive because loss of one of the hydrogen make it become positive.

Q2:On what atoms is the positive charge actually located for this cation?

Hydrogen atoms carry the positive charge.

=='''Mini project:MOs'''==
[[File:Mo10_lj.jpg]]

[[File:Example.jpg]]

Rep:Mod:LJ4717 INORGANIC

2019-05-24T14:07:46Z

Lj4717: /* Mini project:MOs */

== '''BH3 Molecule''' ==

==='''Basis Set'''===

B3LYP/6-31G(d,p)
==='''item'''===

Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000017 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''low frequency table'''===
Low frequencies --- -11.7227 -11.7149 -6.6070 0.0002 0.0278 0.4278
Low frequencies --- 1162.9743 1213.1388 1213.1390

===='''Frequency Link'''====

Frequency file: [[Media:BH3S_L_FRQ.LOG]]

==='''summary'''===
[[File:BH3S_LJ.PNG]]

==='''Jmol 3D Model'''===

<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>YOURNAME_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''6 vibrations'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92.6
|A2
|yes
|out-of-plane bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126.3
|E
|yes
|asymmetric stretch
|-
|2716
|126.3
|E
|yes
|symmetric stretch
|}
==='''spectrum'''===
[[File:Spec_lj.PNG]]
===='''Questions'''====

Question:In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.

Answer:As can be seen on the spectrum, there are only 3 peaks although there are 6 vibration modes in total. Bending mode 2 and 3 are degenerated as stretching mode 5 and 6 are degenerated,which corresponds to 2 peaks on spectrum. However, mode 4 is not IR active because there is no dipole moment. The vibration mode 1 corresponds to another peak, therefore, only 3 peaks shown in the spectrum.

==='''MO diagram'''===

[[File:LJ_BH3_MO.PNG]]

Reference: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf

===='''Questions'''====

Question:Are there any significant differences between the real and LCAO MOs? What does this say about the accuracy and usefulness of qualitative MO theory?

Answer:LCAO MOs represents the time-averaged electron distribution around an molecule but it is dynamic in reality.The LCAO MOs theory is consistent with the occupied and non-bonding MOs but not for unoccupied MOs.

== '''NH3 Molecule''' ==
==='''Basis Set'''===

B3LYP/6-31G(d,p)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''summary table'''===
[[File:Summary_nh3.PNG]]
==='''Low Frequencies Table'''===
Low frequencies --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009
Low frequencies --- 789.8268 1652.9579 1652.9579

==='''jmol diagram'''===

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3_FRE_LJ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====
Frequency file: [[Media:NH3_FRE_LJ.LOG]]

== '''NH3BH3 Molecule''' ==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''summary table'''===
[[File:Summary_bh3nh3.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000122 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000540 0.001800 YES
RMS Displacement 0.000297 0.001200 YES

==='''low frequency'''===

Low frequencies --- -0.0614 -0.0457 -0.0065 21.6948 21.7007 40.6047
Low frequencies --- 266.0399 632.3710 640.1443

==='''jmol image'''===
<jmol><jmolApplet>
<title>NH3BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3BH3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Frequency Link'''===

Frequency file: [[Media:NH3BH3_FREQ_lj.LOG]]

=='''Association energy'''==
E(NH3)=-56.55776873 a.u.

E(BH3)=-26.61532362 a.u.

E(NH3BH3)=-83.22468891 a.u.

ΔE= E(NH3BH3)-[E(NH3)+E(BH3)]
= -83.22468891-(-56.55776873-26.61532362) a.u.
= -0.05159656 a.u.
= -0.05159656*2625.5 kJ/mol
= -135.46676828 kJ/mol

===='''Question'''====

Question:Based on your energy calculation is the B-N dative bond weak, medium or strong? What comparison have you made to come to this conclusion?

Answer:B-N covalent bond energy is 389 KJ/mol,which is much greater than our calculated value(135KJ/mol).That means the B-N dative bond is weaker than B-N covalent bond.

=='''NI3 Molecule'''==
==='''summary table'''===
[[File:Summary_ni3_lj.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001108 0.001800 YES
RMS Displacement 0.000520 0.001200 YES

==='''low frequency'''===
Low frequencies --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731
Low frequencies --- 101.3565 101.3572 148.4310
===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Jmol image'''===
<jmol><jmolApplet>
<title>NI3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NI3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Questions'''===
Q: What is your optimised N-I distance?

Answer: 2.18

=='''mini project:[N(CH3)4]+ Ion'''==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000027 0.000300 YES
Maximum Displacement 0.000151 0.001800 YES
RMS Displacement 0.000067 0.001200 YES

==='''summary'''===
[[File:Redo_ion.PNG]]

==='''low frequency'''===
Low frequencies --- -0.0011 -0.0009 -0.0008 22.7128 22.7128 22.7128
Low frequencies --- 190.7452 294.0628 294.0628

===='''Jmol image'''====
<jmol><jmolApplet>
<title>[N(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>LIQUID_ION1_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''frequency link'''===
Frequency file: [[Media:LIQUID_ION1_FREQ.LOG]]

=='''mini project:[P(CH3)4]+ Ion'''==
===='''Basis Set'''====
B3LYP/6-31G(d.p.)

==='''summary'''===
[[File:P_ion_pic.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000126 0.001800 YES
RMS Displacement 0.000050 0.001200 YES

==='''low frequency'''===
Low frequencies --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789
Low frequencies --- 161.5279 195.9707 195.9707

==='''frequency link'''===
Frequency file: [[Media:P_IONS_FREQ.LOG]]
==='''Jmol IMAGE'''===
<jmol><jmolApplet>
<title>[P(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>P_IONS_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
=='''Mini project:Charge Distribution'''==

[[File:Charge_distribution_n.PNG|400px|thumb|charge distribution of [N(CH3)4]+]]

[[File:Cd_p.PNG|400px|thumb|The charge distribution of [P(CH3)4]+]]

In [N(CH3)4]+] ion:

Charge on N = -0.295

Charge on C = -0.483

Charge on H = +0.269

In [P(CH3)4]+] ion:

Charge on P = +1.664

Charge on C = -1.060

Charge on H = +0.298

As can be seen above,the positive charge is located on the centre ion in [P(CH3)4]+] ion(p atom in this case), but it is not located on the N atom in [N(CH3)4]+] ion.

Q1:What does the "formal" positive charge on the N represent in the traditional picture?

It means there is a dative bond between one of the N and H. The lone pair electrons on nitrogen contribute to form the covalent bond. So from this
representation, the N is positive because loss of one of the hydrogen make it become positive.

Q2:On what atoms is the positive charge actually located for this cation?

Hydrogen atoms carry the positive charge.

=='''Mini project:MOs'''==
[[File:Mo10_lj.jpg]]

File:Mo10 lj.jpg

2019-05-24T14:07:35Z

Lj4717:

Rep:Mod:LJ4717 INORGANIC

2019-05-24T14:06:21Z

Lj4717:

== '''BH3 Molecule''' ==

==='''Basis Set'''===

B3LYP/6-31G(d,p)
==='''item'''===

Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000017 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''low frequency table'''===
Low frequencies --- -11.7227 -11.7149 -6.6070 0.0002 0.0278 0.4278
Low frequencies --- 1162.9743 1213.1388 1213.1390

===='''Frequency Link'''====

Frequency file: [[Media:BH3S_L_FRQ.LOG]]

==='''summary'''===
[[File:BH3S_LJ.PNG]]

==='''Jmol 3D Model'''===

<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>YOURNAME_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''6 vibrations'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92.6
|A2
|yes
|out-of-plane bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126.3
|E
|yes
|asymmetric stretch
|-
|2716
|126.3
|E
|yes
|symmetric stretch
|}
==='''spectrum'''===
[[File:Spec_lj.PNG]]
===='''Questions'''====

Question:In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.

Answer:As can be seen on the spectrum, there are only 3 peaks although there are 6 vibration modes in total. Bending mode 2 and 3 are degenerated as stretching mode 5 and 6 are degenerated,which corresponds to 2 peaks on spectrum. However, mode 4 is not IR active because there is no dipole moment. The vibration mode 1 corresponds to another peak, therefore, only 3 peaks shown in the spectrum.

==='''MO diagram'''===

[[File:LJ_BH3_MO.PNG]]

Reference: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf

===='''Questions'''====

Question:Are there any significant differences between the real and LCAO MOs? What does this say about the accuracy and usefulness of qualitative MO theory?

Answer:LCAO MOs represents the time-averaged electron distribution around an molecule but it is dynamic in reality.The LCAO MOs theory is consistent with the occupied and non-bonding MOs but not for unoccupied MOs.

== '''NH3 Molecule''' ==
==='''Basis Set'''===

B3LYP/6-31G(d,p)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''summary table'''===
[[File:Summary_nh3.PNG]]
==='''Low Frequencies Table'''===
Low frequencies --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009
Low frequencies --- 789.8268 1652.9579 1652.9579

==='''jmol diagram'''===

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3_FRE_LJ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====
Frequency file: [[Media:NH3_FRE_LJ.LOG]]

== '''NH3BH3 Molecule''' ==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''summary table'''===
[[File:Summary_bh3nh3.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000122 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000540 0.001800 YES
RMS Displacement 0.000297 0.001200 YES

==='''low frequency'''===

Low frequencies --- -0.0614 -0.0457 -0.0065 21.6948 21.7007 40.6047
Low frequencies --- 266.0399 632.3710 640.1443

==='''jmol image'''===
<jmol><jmolApplet>
<title>NH3BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3BH3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Frequency Link'''===

Frequency file: [[Media:NH3BH3_FREQ_lj.LOG]]

=='''Association energy'''==
E(NH3)=-56.55776873 a.u.

E(BH3)=-26.61532362 a.u.

E(NH3BH3)=-83.22468891 a.u.

ΔE= E(NH3BH3)-[E(NH3)+E(BH3)]
= -83.22468891-(-56.55776873-26.61532362) a.u.
= -0.05159656 a.u.
= -0.05159656*2625.5 kJ/mol
= -135.46676828 kJ/mol

===='''Question'''====

Question:Based on your energy calculation is the B-N dative bond weak, medium or strong? What comparison have you made to come to this conclusion?

Answer:B-N covalent bond energy is 389 KJ/mol,which is much greater than our calculated value(135KJ/mol).That means the B-N dative bond is weaker than B-N covalent bond.

=='''NI3 Molecule'''==
==='''summary table'''===
[[File:Summary_ni3_lj.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001108 0.001800 YES
RMS Displacement 0.000520 0.001200 YES

==='''low frequency'''===
Low frequencies --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731
Low frequencies --- 101.3565 101.3572 148.4310
===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Jmol image'''===
<jmol><jmolApplet>
<title>NI3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NI3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Questions'''===
Q: What is your optimised N-I distance?

Answer: 2.18

=='''mini project:[N(CH3)4]+ Ion'''==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000027 0.000300 YES
Maximum Displacement 0.000151 0.001800 YES
RMS Displacement 0.000067 0.001200 YES

==='''summary'''===
[[File:Redo_ion.PNG]]

==='''low frequency'''===
Low frequencies --- -0.0011 -0.0009 -0.0008 22.7128 22.7128 22.7128
Low frequencies --- 190.7452 294.0628 294.0628

===='''Jmol image'''====
<jmol><jmolApplet>
<title>[N(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>LIQUID_ION1_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''frequency link'''===
Frequency file: [[Media:LIQUID_ION1_FREQ.LOG]]

=='''mini project:[P(CH3)4]+ Ion'''==
===='''Basis Set'''====
B3LYP/6-31G(d.p.)

==='''summary'''===
[[File:P_ion_pic.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000126 0.001800 YES
RMS Displacement 0.000050 0.001200 YES

==='''low frequency'''===
Low frequencies --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789
Low frequencies --- 161.5279 195.9707 195.9707

==='''frequency link'''===
Frequency file: [[Media:P_IONS_FREQ.LOG]]
==='''Jmol IMAGE'''===
<jmol><jmolApplet>
<title>[P(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>P_IONS_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
=='''Mini project:Charge Distribution'''==

[[File:Charge_distribution_n.PNG|400px|thumb|charge distribution of [N(CH3)4]+]]

[[File:Cd_p.PNG|400px|thumb|The charge distribution of [P(CH3)4]+]]

In [N(CH3)4]+] ion:

Charge on N = -0.295

Charge on C = -0.483

Charge on H = +0.269

In [P(CH3)4]+] ion:

Charge on P = +1.664

Charge on C = -1.060

Charge on H = +0.298

As can be seen above,the positive charge is located on the centre ion in [P(CH3)4]+] ion(p atom in this case), but it is not located on the N atom in [N(CH3)4]+] ion.

Q1:What does the "formal" positive charge on the N represent in the traditional picture?

It means there is a dative bond between one of the N and H. The lone pair electrons on nitrogen contribute to form the covalent bond. So from this
representation, the N is positive because loss of one of the hydrogen make it become positive.

Q2:On what atoms is the positive charge actually located for this cation?

Hydrogen atoms carry the positive charge.

=='''Mini project:MOs'''==

Rep:Mod:LJ4717 INORGANIC

2019-05-24T14:05:27Z

Lj4717: /* Charge Distribution */

== '''BH3 Molecule''' ==

==='''Basis Set'''===

B3LYP/6-31G(d,p)
==='''item'''===

Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000017 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''low frequency table'''===
Low frequencies --- -11.7227 -11.7149 -6.6070 0.0002 0.0278 0.4278
Low frequencies --- 1162.9743 1213.1388 1213.1390

===='''Frequency Link'''====

Frequency file: [[Media:BH3S_L_FRQ.LOG]]

==='''summary'''===
[[File:BH3S_LJ.PNG]]

==='''Jmol 3D Model'''===

<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>YOURNAME_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''6 vibrations'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92.6
|A2
|yes
|out-of-plane bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126.3
|E
|yes
|asymmetric stretch
|-
|2716
|126.3
|E
|yes
|symmetric stretch
|}
==='''spectrum'''===
[[File:Spec_lj.PNG]]
===='''Questions'''====

Question:In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.

Answer:As can be seen on the spectrum, there are only 3 peaks although there are 6 vibration modes in total. Bending mode 2 and 3 are degenerated as stretching mode 5 and 6 are degenerated,which corresponds to 2 peaks on spectrum. However, mode 4 is not IR active because there is no dipole moment. The vibration mode 1 corresponds to another peak, therefore, only 3 peaks shown in the spectrum.

==='''MO diagram'''===

[[File:LJ_BH3_MO.PNG]]

Reference: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf

===='''Questions'''====

Question:Are there any significant differences between the real and LCAO MOs? What does this say about the accuracy and usefulness of qualitative MO theory?

Answer:LCAO MOs represents the time-averaged electron distribution around an molecule but it is dynamic in reality.The LCAO MOs theory is consistent with the occupied and non-bonding MOs but not for unoccupied MOs.

== '''NH3 Molecule''' ==
==='''Basis Set'''===

B3LYP/6-31G(d,p)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''summary table'''===
[[File:Summary_nh3.PNG]]
==='''Low Frequencies Table'''===
Low frequencies --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009
Low frequencies --- 789.8268 1652.9579 1652.9579

==='''jmol diagram'''===

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3_FRE_LJ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====
Frequency file: [[Media:NH3_FRE_LJ.LOG]]

== '''NH3BH3 Molecule''' ==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''summary table'''===
[[File:Summary_bh3nh3.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000122 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000540 0.001800 YES
RMS Displacement 0.000297 0.001200 YES

==='''low frequency'''===

Low frequencies --- -0.0614 -0.0457 -0.0065 21.6948 21.7007 40.6047
Low frequencies --- 266.0399 632.3710 640.1443

==='''jmol image'''===
<jmol><jmolApplet>
<title>NH3BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3BH3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Frequency Link'''===

Frequency file: [[Media:NH3BH3_FREQ_lj.LOG]]

=='''Association energy'''==
E(NH3)=-56.55776873 a.u.

E(BH3)=-26.61532362 a.u.

E(NH3BH3)=-83.22468891 a.u.

ΔE= E(NH3BH3)-[E(NH3)+E(BH3)]
= -83.22468891-(-56.55776873-26.61532362) a.u.
= -0.05159656 a.u.
= -0.05159656*2625.5 kJ/mol
= -135.46676828 kJ/mol

===='''Question'''====

Question:Based on your energy calculation is the B-N dative bond weak, medium or strong? What comparison have you made to come to this conclusion?

Answer:B-N covalent bond energy is 389 KJ/mol,which is much greater than our calculated value(135KJ/mol).That means the B-N dative bond is weaker than B-N covalent bond.

=='''NI3 Molecule'''==
==='''summary table'''===
[[File:Summary_ni3_lj.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001108 0.001800 YES
RMS Displacement 0.000520 0.001200 YES

==='''low frequency'''===
Low frequencies --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731
Low frequencies --- 101.3565 101.3572 148.4310
===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Jmol image'''===
<jmol><jmolApplet>
<title>NI3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NI3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Questions'''===
Q: What is your optimised N-I distance?

Answer: 2.18

=='''mini project:[N(CH3)4]+ Ion'''==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000027 0.000300 YES
Maximum Displacement 0.000151 0.001800 YES
RMS Displacement 0.000067 0.001200 YES

==='''summary'''===
[[File:Redo_ion.PNG]]

==='''low frequency'''===
Low frequencies --- -0.0011 -0.0009 -0.0008 22.7128 22.7128 22.7128
Low frequencies --- 190.7452 294.0628 294.0628

===='''Jmol image'''====
<jmol><jmolApplet>
<title>[N(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>LIQUID_ION1_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''frequency link'''===
Frequency file: [[Media:LIQUID_ION1_FREQ.LOG]]

=='''mini project:[P(CH3)4]+ Ion'''==
===='''Basis Set'''====
B3LYP/6-31G(d.p.)

==='''summary'''===
[[File:P_ion_pic.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000126 0.001800 YES
RMS Displacement 0.000050 0.001200 YES

==='''low frequency'''===
Low frequencies --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789
Low frequencies --- 161.5279 195.9707 195.9707

==='''frequency link'''===
Frequency file: [[Media:P_IONS_FREQ.LOG]]
==='''Jmol IMAGE'''===
<jmol><jmolApplet>
<title>[P(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>P_IONS_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
=='''Mini project:Charge Distribution'''==

[[File:Charge_distribution_n.PNG|400px|thumb|charge distribution of [N(CH3)4]+]]

[[File:Cd_p.PNG|400px|thumb|The charge distribution of [P(CH3)4]+]]

In [N(CH3)4]+] ion:

Charge on N = -0.295

Charge on C = -0.483

Charge on H = +0.269

In [P(CH3)4]+] ion:

Charge on P = +1.664

Charge on C = -1.060

Charge on H = +0.298

As can be seen above,the positive charge is located on the centre ion in [P(CH3)4]+] ion(p atom in this case), but it is not located on the N atom in [N(CH3)4]+] ion.

Q1:What does the "formal" positive charge on the N represent in the traditional picture?

It means there is a dative bond between one of the N and H. The lone pair electrons on nitrogen contribute to form the covalent bond. So from this
representation, the N is positive because loss of one of the hydrogen make it become positive.

Q2:On what atoms is the positive charge actually located for this cation?

Hydrogen atoms carry the positive charge.

Rep:Mod:LJ4717 INORGANIC

2019-05-24T14:04:38Z

Lj4717: /* Charge Distribution */

== '''BH3 Molecule''' ==

==='''Basis Set'''===

B3LYP/6-31G(d,p)
==='''item'''===

Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000017 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''low frequency table'''===
Low frequencies --- -11.7227 -11.7149 -6.6070 0.0002 0.0278 0.4278
Low frequencies --- 1162.9743 1213.1388 1213.1390

===='''Frequency Link'''====

Frequency file: [[Media:BH3S_L_FRQ.LOG]]

==='''summary'''===
[[File:BH3S_LJ.PNG]]

==='''Jmol 3D Model'''===

<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>YOURNAME_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''6 vibrations'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92.6
|A2
|yes
|out-of-plane bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126.3
|E
|yes
|asymmetric stretch
|-
|2716
|126.3
|E
|yes
|symmetric stretch
|}
==='''spectrum'''===
[[File:Spec_lj.PNG]]
===='''Questions'''====

Question:In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.

Answer:As can be seen on the spectrum, there are only 3 peaks although there are 6 vibration modes in total. Bending mode 2 and 3 are degenerated as stretching mode 5 and 6 are degenerated,which corresponds to 2 peaks on spectrum. However, mode 4 is not IR active because there is no dipole moment. The vibration mode 1 corresponds to another peak, therefore, only 3 peaks shown in the spectrum.

==='''MO diagram'''===

[[File:LJ_BH3_MO.PNG]]

Reference: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf

===='''Questions'''====

Question:Are there any significant differences between the real and LCAO MOs? What does this say about the accuracy and usefulness of qualitative MO theory?

Answer:LCAO MOs represents the time-averaged electron distribution around an molecule but it is dynamic in reality.The LCAO MOs theory is consistent with the occupied and non-bonding MOs but not for unoccupied MOs.

== '''NH3 Molecule''' ==
==='''Basis Set'''===

B3LYP/6-31G(d,p)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''summary table'''===
[[File:Summary_nh3.PNG]]
==='''Low Frequencies Table'''===
Low frequencies --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009
Low frequencies --- 789.8268 1652.9579 1652.9579

==='''jmol diagram'''===

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3_FRE_LJ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====
Frequency file: [[Media:NH3_FRE_LJ.LOG]]

== '''NH3BH3 Molecule''' ==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''summary table'''===
[[File:Summary_bh3nh3.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000122 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000540 0.001800 YES
RMS Displacement 0.000297 0.001200 YES

==='''low frequency'''===

Low frequencies --- -0.0614 -0.0457 -0.0065 21.6948 21.7007 40.6047
Low frequencies --- 266.0399 632.3710 640.1443

==='''jmol image'''===
<jmol><jmolApplet>
<title>NH3BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3BH3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Frequency Link'''===

Frequency file: [[Media:NH3BH3_FREQ_lj.LOG]]

=='''Association energy'''==
E(NH3)=-56.55776873 a.u.

E(BH3)=-26.61532362 a.u.

E(NH3BH3)=-83.22468891 a.u.

ΔE= E(NH3BH3)-[E(NH3)+E(BH3)]
= -83.22468891-(-56.55776873-26.61532362) a.u.
= -0.05159656 a.u.
= -0.05159656*2625.5 kJ/mol
= -135.46676828 kJ/mol

===='''Question'''====

Question:Based on your energy calculation is the B-N dative bond weak, medium or strong? What comparison have you made to come to this conclusion?

Answer:B-N covalent bond energy is 389 KJ/mol,which is much greater than our calculated value(135KJ/mol).That means the B-N dative bond is weaker than B-N covalent bond.

=='''NI3 Molecule'''==
==='''summary table'''===
[[File:Summary_ni3_lj.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001108 0.001800 YES
RMS Displacement 0.000520 0.001200 YES

==='''low frequency'''===
Low frequencies --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731
Low frequencies --- 101.3565 101.3572 148.4310
===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Jmol image'''===
<jmol><jmolApplet>
<title>NI3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NI3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Questions'''===
Q: What is your optimised N-I distance?

Answer: 2.18

=='''mini project:[N(CH3)4]+ Ion'''==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000027 0.000300 YES
Maximum Displacement 0.000151 0.001800 YES
RMS Displacement 0.000067 0.001200 YES

==='''summary'''===
[[File:Redo_ion.PNG]]

==='''low frequency'''===
Low frequencies --- -0.0011 -0.0009 -0.0008 22.7128 22.7128 22.7128
Low frequencies --- 190.7452 294.0628 294.0628

===='''Jmol image'''====
<jmol><jmolApplet>
<title>[N(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>LIQUID_ION1_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''frequency link'''===
Frequency file: [[Media:LIQUID_ION1_FREQ.LOG]]

=='''mini project:[P(CH3)4]+ Ion'''==
===='''Basis Set'''====
B3LYP/6-31G(d.p.)

==='''summary'''===
[[File:P_ion_pic.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000126 0.001800 YES
RMS Displacement 0.000050 0.001200 YES

==='''low frequency'''===
Low frequencies --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789
Low frequencies --- 161.5279 195.9707 195.9707

==='''frequency link'''===
Frequency file: [[Media:P_IONS_FREQ.LOG]]
==='''Jmol IMAGE'''===
<jmol><jmolApplet>
<title>[P(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>P_IONS_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''Charge Distribution'''===

[[File:Charge_distribution_n.PNG|400px|thumb|charge distribution of [N(CH3)4]+]]

[[File:Cd_p.PNG|400px|thumb|The charge distribution of [P(CH3)4]+]]

In [N(CH3)4]+] ion:

Charge on N = -0.295

Charge on C = -0.483

Charge on H = +0.269

In [P(CH3)4]+] ion:

Charge on P = +1.664

Charge on C = -1.060

Charge on H = +0.298

As can be seen above,the positive charge is located on the centre ion in [P(CH3)4]+] ion(p atom in this case), but it is not located on the N atom in [N(CH3)4]+] ion.

Q1:What does the "formal" positive charge on the N represent in the traditional picture?

It means there is a dative bond between one of the N and H. The lone pair electrons on nitrogen contribute to form the covalent bond. So from this
representation, the N is positive because loss of one of the hydrogen make it become positive.

Q2:On what atoms is the positive charge actually located for this cation?

Hydrogen atoms carry the positive charge.

Rep:Mod:LJ4717 INORGANIC

2019-05-24T14:04:20Z

Lj4717: /* Charge Distribution */

== '''BH3 Molecule''' ==

==='''Basis Set'''===

B3LYP/6-31G(d,p)
==='''item'''===

Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000017 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''low frequency table'''===
Low frequencies --- -11.7227 -11.7149 -6.6070 0.0002 0.0278 0.4278
Low frequencies --- 1162.9743 1213.1388 1213.1390

===='''Frequency Link'''====

Frequency file: [[Media:BH3S_L_FRQ.LOG]]

==='''summary'''===
[[File:BH3S_LJ.PNG]]

==='''Jmol 3D Model'''===

<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>YOURNAME_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''6 vibrations'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92.6
|A2
|yes
|out-of-plane bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126.3
|E
|yes
|asymmetric stretch
|-
|2716
|126.3
|E
|yes
|symmetric stretch
|}
==='''spectrum'''===
[[File:Spec_lj.PNG]]
===='''Questions'''====

Question:In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.

Answer:As can be seen on the spectrum, there are only 3 peaks although there are 6 vibration modes in total. Bending mode 2 and 3 are degenerated as stretching mode 5 and 6 are degenerated,which corresponds to 2 peaks on spectrum. However, mode 4 is not IR active because there is no dipole moment. The vibration mode 1 corresponds to another peak, therefore, only 3 peaks shown in the spectrum.

==='''MO diagram'''===

[[File:LJ_BH3_MO.PNG]]

Reference: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf

===='''Questions'''====

Question:Are there any significant differences between the real and LCAO MOs? What does this say about the accuracy and usefulness of qualitative MO theory?

Answer:LCAO MOs represents the time-averaged electron distribution around an molecule but it is dynamic in reality.The LCAO MOs theory is consistent with the occupied and non-bonding MOs but not for unoccupied MOs.

== '''NH3 Molecule''' ==
==='''Basis Set'''===

B3LYP/6-31G(d,p)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''summary table'''===
[[File:Summary_nh3.PNG]]
==='''Low Frequencies Table'''===
Low frequencies --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009
Low frequencies --- 789.8268 1652.9579 1652.9579

==='''jmol diagram'''===

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3_FRE_LJ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====
Frequency file: [[Media:NH3_FRE_LJ.LOG]]

== '''NH3BH3 Molecule''' ==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''summary table'''===
[[File:Summary_bh3nh3.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000122 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000540 0.001800 YES
RMS Displacement 0.000297 0.001200 YES

==='''low frequency'''===

Low frequencies --- -0.0614 -0.0457 -0.0065 21.6948 21.7007 40.6047
Low frequencies --- 266.0399 632.3710 640.1443

==='''jmol image'''===
<jmol><jmolApplet>
<title>NH3BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3BH3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Frequency Link'''===

Frequency file: [[Media:NH3BH3_FREQ_lj.LOG]]

=='''Association energy'''==
E(NH3)=-56.55776873 a.u.

E(BH3)=-26.61532362 a.u.

E(NH3BH3)=-83.22468891 a.u.

ΔE= E(NH3BH3)-[E(NH3)+E(BH3)]
= -83.22468891-(-56.55776873-26.61532362) a.u.
= -0.05159656 a.u.
= -0.05159656*2625.5 kJ/mol
= -135.46676828 kJ/mol

===='''Question'''====

Question:Based on your energy calculation is the B-N dative bond weak, medium or strong? What comparison have you made to come to this conclusion?

Answer:B-N covalent bond energy is 389 KJ/mol,which is much greater than our calculated value(135KJ/mol).That means the B-N dative bond is weaker than B-N covalent bond.

=='''NI3 Molecule'''==
==='''summary table'''===
[[File:Summary_ni3_lj.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001108 0.001800 YES
RMS Displacement 0.000520 0.001200 YES

==='''low frequency'''===
Low frequencies --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731
Low frequencies --- 101.3565 101.3572 148.4310
===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Jmol image'''===
<jmol><jmolApplet>
<title>NI3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NI3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Questions'''===
Q: What is your optimised N-I distance?

Answer: 2.18

=='''mini project:[N(CH3)4]+ Ion'''==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000027 0.000300 YES
Maximum Displacement 0.000151 0.001800 YES
RMS Displacement 0.000067 0.001200 YES

==='''summary'''===
[[File:Redo_ion.PNG]]

==='''low frequency'''===
Low frequencies --- -0.0011 -0.0009 -0.0008 22.7128 22.7128 22.7128
Low frequencies --- 190.7452 294.0628 294.0628

===='''Jmol image'''====
<jmol><jmolApplet>
<title>[N(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>LIQUID_ION1_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''frequency link'''===
Frequency file: [[Media:LIQUID_ION1_FREQ.LOG]]

=='''mini project:[P(CH3)4]+ Ion'''==
===='''Basis Set'''====
B3LYP/6-31G(d.p.)

==='''summary'''===
[[File:P_ion_pic.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000126 0.001800 YES
RMS Displacement 0.000050 0.001200 YES

==='''low frequency'''===
Low frequencies --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789
Low frequencies --- 161.5279 195.9707 195.9707

==='''frequency link'''===
Frequency file: [[Media:P_IONS_FREQ.LOG]]
==='''Jmol IMAGE'''===
<jmol><jmolApplet>
<title>[P(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>P_IONS_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''Charge Distribution'''===

[[File:Charge_distribution_n.PNG|400px|thumb|charge distribution of [N(CH3)4]+]]

[[File:Cd_p.PNG|400px|thumb|The charge distribution of [P(CH3)4]+]]

In [N(CH3)4]+] ion:

Charge on N = -0.295

Charge on C = -0.483

Charge on H = +0.269

In [P(CH3)4]+] ion:

Charge on P = +1.664

Charge on C = -1.060

Charge on H = +0.298

As can be seen above,the positive charge is located on the centre ion in [P(CH3)4]+] ion(p atom in this case), but it is not located on the N atom in [N(CH3)4]+] ion.

Q1:What does the "formal" positive charge on the N represent in the traditional picture?

It means there is a dative bond between one of the N and H. The lone pair electrons on nitrogen contribute to form the covalent bond. So from this representation,
the N is positive because loss of one of the hydrogen make it become positive.

Q2:On what atoms is the positive charge actually located for this cation?

Hydrogen atoms carry the positive charge.

Rep:Mod:LJ4717 INORGANIC

2019-05-24T14:04:01Z

Lj4717: /* Charge Distribution */

== '''BH3 Molecule''' ==

==='''Basis Set'''===

B3LYP/6-31G(d,p)
==='''item'''===

Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000017 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''low frequency table'''===
Low frequencies --- -11.7227 -11.7149 -6.6070 0.0002 0.0278 0.4278
Low frequencies --- 1162.9743 1213.1388 1213.1390

===='''Frequency Link'''====

Frequency file: [[Media:BH3S_L_FRQ.LOG]]

==='''summary'''===
[[File:BH3S_LJ.PNG]]

==='''Jmol 3D Model'''===

<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>YOURNAME_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''6 vibrations'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92.6
|A2
|yes
|out-of-plane bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126.3
|E
|yes
|asymmetric stretch
|-
|2716
|126.3
|E
|yes
|symmetric stretch
|}
==='''spectrum'''===
[[File:Spec_lj.PNG]]
===='''Questions'''====

Question:In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.

Answer:As can be seen on the spectrum, there are only 3 peaks although there are 6 vibration modes in total. Bending mode 2 and 3 are degenerated as stretching mode 5 and 6 are degenerated,which corresponds to 2 peaks on spectrum. However, mode 4 is not IR active because there is no dipole moment. The vibration mode 1 corresponds to another peak, therefore, only 3 peaks shown in the spectrum.

==='''MO diagram'''===

[[File:LJ_BH3_MO.PNG]]

Reference: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf

===='''Questions'''====

Question:Are there any significant differences between the real and LCAO MOs? What does this say about the accuracy and usefulness of qualitative MO theory?

Answer:LCAO MOs represents the time-averaged electron distribution around an molecule but it is dynamic in reality.The LCAO MOs theory is consistent with the occupied and non-bonding MOs but not for unoccupied MOs.

== '''NH3 Molecule''' ==
==='''Basis Set'''===

B3LYP/6-31G(d,p)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''summary table'''===
[[File:Summary_nh3.PNG]]
==='''Low Frequencies Table'''===
Low frequencies --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009
Low frequencies --- 789.8268 1652.9579 1652.9579

==='''jmol diagram'''===

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3_FRE_LJ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====
Frequency file: [[Media:NH3_FRE_LJ.LOG]]

== '''NH3BH3 Molecule''' ==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''summary table'''===
[[File:Summary_bh3nh3.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000122 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000540 0.001800 YES
RMS Displacement 0.000297 0.001200 YES

==='''low frequency'''===

Low frequencies --- -0.0614 -0.0457 -0.0065 21.6948 21.7007 40.6047
Low frequencies --- 266.0399 632.3710 640.1443

==='''jmol image'''===
<jmol><jmolApplet>
<title>NH3BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3BH3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Frequency Link'''===

Frequency file: [[Media:NH3BH3_FREQ_lj.LOG]]

=='''Association energy'''==
E(NH3)=-56.55776873 a.u.

E(BH3)=-26.61532362 a.u.

E(NH3BH3)=-83.22468891 a.u.

ΔE= E(NH3BH3)-[E(NH3)+E(BH3)]
= -83.22468891-(-56.55776873-26.61532362) a.u.
= -0.05159656 a.u.
= -0.05159656*2625.5 kJ/mol
= -135.46676828 kJ/mol

===='''Question'''====

Question:Based on your energy calculation is the B-N dative bond weak, medium or strong? What comparison have you made to come to this conclusion?

Answer:B-N covalent bond energy is 389 KJ/mol,which is much greater than our calculated value(135KJ/mol).That means the B-N dative bond is weaker than B-N covalent bond.

=='''NI3 Molecule'''==
==='''summary table'''===
[[File:Summary_ni3_lj.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001108 0.001800 YES
RMS Displacement 0.000520 0.001200 YES

==='''low frequency'''===
Low frequencies --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731
Low frequencies --- 101.3565 101.3572 148.4310
===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Jmol image'''===
<jmol><jmolApplet>
<title>NI3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NI3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Questions'''===
Q: What is your optimised N-I distance?

Answer: 2.18

=='''mini project:[N(CH3)4]+ Ion'''==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000027 0.000300 YES
Maximum Displacement 0.000151 0.001800 YES
RMS Displacement 0.000067 0.001200 YES

==='''summary'''===
[[File:Redo_ion.PNG]]

==='''low frequency'''===
Low frequencies --- -0.0011 -0.0009 -0.0008 22.7128 22.7128 22.7128
Low frequencies --- 190.7452 294.0628 294.0628

===='''Jmol image'''====
<jmol><jmolApplet>
<title>[N(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>LIQUID_ION1_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''frequency link'''===
Frequency file: [[Media:LIQUID_ION1_FREQ.LOG]]

=='''mini project:[P(CH3)4]+ Ion'''==
===='''Basis Set'''====
B3LYP/6-31G(d.p.)

==='''summary'''===
[[File:P_ion_pic.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000126 0.001800 YES
RMS Displacement 0.000050 0.001200 YES

==='''low frequency'''===
Low frequencies --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789
Low frequencies --- 161.5279 195.9707 195.9707

==='''frequency link'''===
Frequency file: [[Media:P_IONS_FREQ.LOG]]
==='''Jmol IMAGE'''===
<jmol><jmolApplet>
<title>[P(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>P_IONS_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''Charge Distribution'''===

[[File:Charge_distribution_n.PNG|400px|thumb|charge distribution of [N(CH3)4]+]]

[[File:Cd_p.PNG|400px|thumb|The charge distribution of [P(CH3)4]+]]

In [N(CH3)4]+] ion:

Charge on N = -0.295

Charge on C = -0.483

Charge on H = +0.269

In [P(CH3)4]+] ion:

Charge on P = +1.664

Charge on C = -1.060

Charge on H = +0.298

As can be seen above,the positive charge is located on the centre ion in [P(CH3)4]+] ion(p atom in this case), but it is not located on the N atom in [N(CH3)4]+] ion.

Q1:What does the "formal" positive charge on the N represent in the traditional picture?

It means there is a dative bond between one of the N and H. The lone pair electrons on nitrogen contribute to form the covalent bond. So from this representation, the N is positive because loss of one of the hydrogen make it become positive.

Q2:On what atoms is the positive charge actually located for this cation?

Hydrogen atoms carry the positive charge.

Rep:Mod:LJ4717 INORGANIC

2019-05-24T14:03:48Z

Lj4717: /* Charge Distribution */

== '''BH3 Molecule''' ==

==='''Basis Set'''===

B3LYP/6-31G(d,p)
==='''item'''===

Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000017 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''low frequency table'''===
Low frequencies --- -11.7227 -11.7149 -6.6070 0.0002 0.0278 0.4278
Low frequencies --- 1162.9743 1213.1388 1213.1390

===='''Frequency Link'''====

Frequency file: [[Media:BH3S_L_FRQ.LOG]]

==='''summary'''===
[[File:BH3S_LJ.PNG]]

==='''Jmol 3D Model'''===

<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>YOURNAME_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''6 vibrations'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92.6
|A2
|yes
|out-of-plane bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126.3
|E
|yes
|asymmetric stretch
|-
|2716
|126.3
|E
|yes
|symmetric stretch
|}
==='''spectrum'''===
[[File:Spec_lj.PNG]]
===='''Questions'''====

Question:In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.

Answer:As can be seen on the spectrum, there are only 3 peaks although there are 6 vibration modes in total. Bending mode 2 and 3 are degenerated as stretching mode 5 and 6 are degenerated,which corresponds to 2 peaks on spectrum. However, mode 4 is not IR active because there is no dipole moment. The vibration mode 1 corresponds to another peak, therefore, only 3 peaks shown in the spectrum.

==='''MO diagram'''===

[[File:LJ_BH3_MO.PNG]]

Reference: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf

===='''Questions'''====

Question:Are there any significant differences between the real and LCAO MOs? What does this say about the accuracy and usefulness of qualitative MO theory?

Answer:LCAO MOs represents the time-averaged electron distribution around an molecule but it is dynamic in reality.The LCAO MOs theory is consistent with the occupied and non-bonding MOs but not for unoccupied MOs.

== '''NH3 Molecule''' ==
==='''Basis Set'''===

B3LYP/6-31G(d,p)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''summary table'''===
[[File:Summary_nh3.PNG]]
==='''Low Frequencies Table'''===
Low frequencies --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009
Low frequencies --- 789.8268 1652.9579 1652.9579

==='''jmol diagram'''===

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3_FRE_LJ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====
Frequency file: [[Media:NH3_FRE_LJ.LOG]]

== '''NH3BH3 Molecule''' ==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''summary table'''===
[[File:Summary_bh3nh3.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000122 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000540 0.001800 YES
RMS Displacement 0.000297 0.001200 YES

==='''low frequency'''===

Low frequencies --- -0.0614 -0.0457 -0.0065 21.6948 21.7007 40.6047
Low frequencies --- 266.0399 632.3710 640.1443

==='''jmol image'''===
<jmol><jmolApplet>
<title>NH3BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3BH3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Frequency Link'''===

Frequency file: [[Media:NH3BH3_FREQ_lj.LOG]]

=='''Association energy'''==
E(NH3)=-56.55776873 a.u.

E(BH3)=-26.61532362 a.u.

E(NH3BH3)=-83.22468891 a.u.

ΔE= E(NH3BH3)-[E(NH3)+E(BH3)]
= -83.22468891-(-56.55776873-26.61532362) a.u.
= -0.05159656 a.u.
= -0.05159656*2625.5 kJ/mol
= -135.46676828 kJ/mol

===='''Question'''====

Question:Based on your energy calculation is the B-N dative bond weak, medium or strong? What comparison have you made to come to this conclusion?

Answer:B-N covalent bond energy is 389 KJ/mol,which is much greater than our calculated value(135KJ/mol).That means the B-N dative bond is weaker than B-N covalent bond.

=='''NI3 Molecule'''==
==='''summary table'''===
[[File:Summary_ni3_lj.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001108 0.001800 YES
RMS Displacement 0.000520 0.001200 YES

==='''low frequency'''===
Low frequencies --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731
Low frequencies --- 101.3565 101.3572 148.4310
===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Jmol image'''===
<jmol><jmolApplet>
<title>NI3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NI3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Questions'''===
Q: What is your optimised N-I distance?

Answer: 2.18

=='''mini project:[N(CH3)4]+ Ion'''==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000027 0.000300 YES
Maximum Displacement 0.000151 0.001800 YES
RMS Displacement 0.000067 0.001200 YES

==='''summary'''===
[[File:Redo_ion.PNG]]

==='''low frequency'''===
Low frequencies --- -0.0011 -0.0009 -0.0008 22.7128 22.7128 22.7128
Low frequencies --- 190.7452 294.0628 294.0628

===='''Jmol image'''====
<jmol><jmolApplet>
<title>[N(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>LIQUID_ION1_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''frequency link'''===
Frequency file: [[Media:LIQUID_ION1_FREQ.LOG]]

=='''mini project:[P(CH3)4]+ Ion'''==
===='''Basis Set'''====
B3LYP/6-31G(d.p.)

==='''summary'''===
[[File:P_ion_pic.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000126 0.001800 YES
RMS Displacement 0.000050 0.001200 YES

==='''low frequency'''===
Low frequencies --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789
Low frequencies --- 161.5279 195.9707 195.9707

==='''frequency link'''===
Frequency file: [[Media:P_IONS_FREQ.LOG]]
==='''Jmol IMAGE'''===
<jmol><jmolApplet>
<title>[P(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>P_IONS_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''Charge Distribution'''===

[[File:Charge_distribution_n.PNG|400px|thumb|charge distribution of [N(CH3)4]+]]

[[File:Cd_p.PNG|400px|thumb|The charge distribution of [P(CH3)4]+]]

In [N(CH3)4]+] ion:

Charge on N = -0.295

Charge on C = -0.483

Charge on H = +0.269

In [P(CH3)4]+] ion:

Charge on P = +1.664

Charge on C = -1.060

Charge on H = +0.298

As can be seen above,the positive charge is located on the centre ion in [P(CH3)4]+] ion(p atom in this case), but it is not located on the N atom in [N(CH3)4]+] ion.

Q1:What does the "formal" positive charge on the N represent in the traditional picture?

It means there is a dative bond between one of the N and H. The lone pair electrons on nitrogen contribute to form the covalent bond. So from this representation, the N is positive because loss of one of the hydrogen make it become positive.

Q2:On what atoms is the positive charge actually located for this cation?

Hydrogen atoms carry the positive charge.

Rep:Mod:LJ4717 INORGANIC

2019-05-24T14:03:33Z

Lj4717: /* Charge Distribution */

== '''BH3 Molecule''' ==

==='''Basis Set'''===

B3LYP/6-31G(d,p)
==='''item'''===

Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000017 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''low frequency table'''===
Low frequencies --- -11.7227 -11.7149 -6.6070 0.0002 0.0278 0.4278
Low frequencies --- 1162.9743 1213.1388 1213.1390

===='''Frequency Link'''====

Frequency file: [[Media:BH3S_L_FRQ.LOG]]

==='''summary'''===
[[File:BH3S_LJ.PNG]]

==='''Jmol 3D Model'''===

<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>YOURNAME_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''6 vibrations'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92.6
|A2
|yes
|out-of-plane bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126.3
|E
|yes
|asymmetric stretch
|-
|2716
|126.3
|E
|yes
|symmetric stretch
|}
==='''spectrum'''===
[[File:Spec_lj.PNG]]
===='''Questions'''====

Question:In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.

Answer:As can be seen on the spectrum, there are only 3 peaks although there are 6 vibration modes in total. Bending mode 2 and 3 are degenerated as stretching mode 5 and 6 are degenerated,which corresponds to 2 peaks on spectrum. However, mode 4 is not IR active because there is no dipole moment. The vibration mode 1 corresponds to another peak, therefore, only 3 peaks shown in the spectrum.

==='''MO diagram'''===

[[File:LJ_BH3_MO.PNG]]

Reference: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf

===='''Questions'''====

Question:Are there any significant differences between the real and LCAO MOs? What does this say about the accuracy and usefulness of qualitative MO theory?

Answer:LCAO MOs represents the time-averaged electron distribution around an molecule but it is dynamic in reality.The LCAO MOs theory is consistent with the occupied and non-bonding MOs but not for unoccupied MOs.

== '''NH3 Molecule''' ==
==='''Basis Set'''===

B3LYP/6-31G(d,p)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''summary table'''===
[[File:Summary_nh3.PNG]]
==='''Low Frequencies Table'''===
Low frequencies --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009
Low frequencies --- 789.8268 1652.9579 1652.9579

==='''jmol diagram'''===

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3_FRE_LJ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====
Frequency file: [[Media:NH3_FRE_LJ.LOG]]

== '''NH3BH3 Molecule''' ==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''summary table'''===
[[File:Summary_bh3nh3.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000122 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000540 0.001800 YES
RMS Displacement 0.000297 0.001200 YES

==='''low frequency'''===

Low frequencies --- -0.0614 -0.0457 -0.0065 21.6948 21.7007 40.6047
Low frequencies --- 266.0399 632.3710 640.1443

==='''jmol image'''===
<jmol><jmolApplet>
<title>NH3BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3BH3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Frequency Link'''===

Frequency file: [[Media:NH3BH3_FREQ_lj.LOG]]

=='''Association energy'''==
E(NH3)=-56.55776873 a.u.

E(BH3)=-26.61532362 a.u.

E(NH3BH3)=-83.22468891 a.u.

ΔE= E(NH3BH3)-[E(NH3)+E(BH3)]
= -83.22468891-(-56.55776873-26.61532362) a.u.
= -0.05159656 a.u.
= -0.05159656*2625.5 kJ/mol
= -135.46676828 kJ/mol

===='''Question'''====

Question:Based on your energy calculation is the B-N dative bond weak, medium or strong? What comparison have you made to come to this conclusion?

Answer:B-N covalent bond energy is 389 KJ/mol,which is much greater than our calculated value(135KJ/mol).That means the B-N dative bond is weaker than B-N covalent bond.

=='''NI3 Molecule'''==
==='''summary table'''===
[[File:Summary_ni3_lj.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001108 0.001800 YES
RMS Displacement 0.000520 0.001200 YES

==='''low frequency'''===
Low frequencies --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731
Low frequencies --- 101.3565 101.3572 148.4310
===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Jmol image'''===
<jmol><jmolApplet>
<title>NI3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NI3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Questions'''===
Q: What is your optimised N-I distance?

Answer: 2.18

=='''mini project:[N(CH3)4]+ Ion'''==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000027 0.000300 YES
Maximum Displacement 0.000151 0.001800 YES
RMS Displacement 0.000067 0.001200 YES

==='''summary'''===
[[File:Redo_ion.PNG]]

==='''low frequency'''===
Low frequencies --- -0.0011 -0.0009 -0.0008 22.7128 22.7128 22.7128
Low frequencies --- 190.7452 294.0628 294.0628

===='''Jmol image'''====
<jmol><jmolApplet>
<title>[N(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>LIQUID_ION1_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''frequency link'''===
Frequency file: [[Media:LIQUID_ION1_FREQ.LOG]]

=='''mini project:[P(CH3)4]+ Ion'''==
===='''Basis Set'''====
B3LYP/6-31G(d.p.)

==='''summary'''===
[[File:P_ion_pic.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000126 0.001800 YES
RMS Displacement 0.000050 0.001200 YES

==='''low frequency'''===
Low frequencies --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789
Low frequencies --- 161.5279 195.9707 195.9707

==='''frequency link'''===
Frequency file: [[Media:P_IONS_FREQ.LOG]]
==='''Jmol IMAGE'''===
<jmol><jmolApplet>
<title>[P(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>P_IONS_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''Charge Distribution'''===

[[File:Charge_distribution_n.PNG|400px|thumb|charge distribution of [N(CH3)4]+]]

[[File:Cd_p.PNG|400px|thumb|The charge distribution of [P(CH3)4]+]]

In [N(CH3)4]+] ion:

Charge on N = -0.295

Charge on C = -0.483

Charge on H = +0.269

In [P(CH3)4]+] ion:

Charge on P = +1.664

Charge on C = -1.060

Charge on H = +0.298

As can be seen above,the positive charge is located on the centre ion in [P(CH3)4]+] ion(p atom in this case), but it is not located on the N atom in [N(CH3)4]+] ion.

Q1:What does the "formal" positive charge on the N represent in the traditional picture?

It means there is a dative bond between one of the N and H. The lone pair electrons on nitrogen contribute to form the covalent bond. So from this representation, the N is positive because loss of one of the hydrogen make it become positive.

Q2:On what atoms is the positive charge actually located for this cation?
Hydrogen atoms carry the positive charge.

Rep:Mod:LJ4717 INORGANIC

2019-05-24T14:03:13Z

Lj4717: /* Charge Distribution */

== '''BH3 Molecule''' ==

==='''Basis Set'''===

B3LYP/6-31G(d,p)
==='''item'''===

Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000017 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''low frequency table'''===
Low frequencies --- -11.7227 -11.7149 -6.6070 0.0002 0.0278 0.4278
Low frequencies --- 1162.9743 1213.1388 1213.1390

===='''Frequency Link'''====

Frequency file: [[Media:BH3S_L_FRQ.LOG]]

==='''summary'''===
[[File:BH3S_LJ.PNG]]

==='''Jmol 3D Model'''===

<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>YOURNAME_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''6 vibrations'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92.6
|A2
|yes
|out-of-plane bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126.3
|E
|yes
|asymmetric stretch
|-
|2716
|126.3
|E
|yes
|symmetric stretch
|}
==='''spectrum'''===
[[File:Spec_lj.PNG]]
===='''Questions'''====

Question:In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.

Answer:As can be seen on the spectrum, there are only 3 peaks although there are 6 vibration modes in total. Bending mode 2 and 3 are degenerated as stretching mode 5 and 6 are degenerated,which corresponds to 2 peaks on spectrum. However, mode 4 is not IR active because there is no dipole moment. The vibration mode 1 corresponds to another peak, therefore, only 3 peaks shown in the spectrum.

==='''MO diagram'''===

[[File:LJ_BH3_MO.PNG]]

Reference: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf

===='''Questions'''====

Question:Are there any significant differences between the real and LCAO MOs? What does this say about the accuracy and usefulness of qualitative MO theory?

Answer:LCAO MOs represents the time-averaged electron distribution around an molecule but it is dynamic in reality.The LCAO MOs theory is consistent with the occupied and non-bonding MOs but not for unoccupied MOs.

== '''NH3 Molecule''' ==
==='''Basis Set'''===

B3LYP/6-31G(d,p)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''summary table'''===
[[File:Summary_nh3.PNG]]
==='''Low Frequencies Table'''===
Low frequencies --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009
Low frequencies --- 789.8268 1652.9579 1652.9579

==='''jmol diagram'''===

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3_FRE_LJ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====
Frequency file: [[Media:NH3_FRE_LJ.LOG]]

== '''NH3BH3 Molecule''' ==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''summary table'''===
[[File:Summary_bh3nh3.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000122 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000540 0.001800 YES
RMS Displacement 0.000297 0.001200 YES

==='''low frequency'''===

Low frequencies --- -0.0614 -0.0457 -0.0065 21.6948 21.7007 40.6047
Low frequencies --- 266.0399 632.3710 640.1443

==='''jmol image'''===
<jmol><jmolApplet>
<title>NH3BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3BH3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Frequency Link'''===

Frequency file: [[Media:NH3BH3_FREQ_lj.LOG]]

=='''Association energy'''==
E(NH3)=-56.55776873 a.u.

E(BH3)=-26.61532362 a.u.

E(NH3BH3)=-83.22468891 a.u.

ΔE= E(NH3BH3)-[E(NH3)+E(BH3)]
= -83.22468891-(-56.55776873-26.61532362) a.u.
= -0.05159656 a.u.
= -0.05159656*2625.5 kJ/mol
= -135.46676828 kJ/mol

===='''Question'''====

Question:Based on your energy calculation is the B-N dative bond weak, medium or strong? What comparison have you made to come to this conclusion?

Answer:B-N covalent bond energy is 389 KJ/mol,which is much greater than our calculated value(135KJ/mol).That means the B-N dative bond is weaker than B-N covalent bond.

=='''NI3 Molecule'''==
==='''summary table'''===
[[File:Summary_ni3_lj.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001108 0.001800 YES
RMS Displacement 0.000520 0.001200 YES

==='''low frequency'''===
Low frequencies --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731
Low frequencies --- 101.3565 101.3572 148.4310
===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Jmol image'''===
<jmol><jmolApplet>
<title>NI3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NI3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Questions'''===
Q: What is your optimised N-I distance?

Answer: 2.18

=='''mini project:[N(CH3)4]+ Ion'''==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000027 0.000300 YES
Maximum Displacement 0.000151 0.001800 YES
RMS Displacement 0.000067 0.001200 YES

==='''summary'''===
[[File:Redo_ion.PNG]]

==='''low frequency'''===
Low frequencies --- -0.0011 -0.0009 -0.0008 22.7128 22.7128 22.7128
Low frequencies --- 190.7452 294.0628 294.0628

===='''Jmol image'''====
<jmol><jmolApplet>
<title>[N(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>LIQUID_ION1_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''frequency link'''===
Frequency file: [[Media:LIQUID_ION1_FREQ.LOG]]

=='''mini project:[P(CH3)4]+ Ion'''==
===='''Basis Set'''====
B3LYP/6-31G(d.p.)

==='''summary'''===
[[File:P_ion_pic.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000126 0.001800 YES
RMS Displacement 0.000050 0.001200 YES

==='''low frequency'''===
Low frequencies --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789
Low frequencies --- 161.5279 195.9707 195.9707

==='''frequency link'''===
Frequency file: [[Media:P_IONS_FREQ.LOG]]
==='''Jmol IMAGE'''===
<jmol><jmolApplet>
<title>[P(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>P_IONS_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''Charge Distribution'''===

[[File:Charge_distribution_n.PNG|400px|thumb|charge distribution of [N(CH3)4]+]]

[[File:Cd_p.PNG|400px|thumb|The charge distribution of [P(CH3)4]+]]

In [N(CH3)4]+] ion:

Charge on N = -0.295

Charge on C = -0.483

Charge on H = +0.269

In [P(CH3)4]+] ion:

Charge on P = +1.664

Charge on C = -1.060

Charge on H = +0.298

As can be seen above,the positive charge is located on the centre ion in [P(CH3)4]+] ion(p atom in this case), but it is not located on the N atom in [N(CH3)4]+] ion.

Q1:What does the "formal" positive charge on the N represent in the traditional picture?

It means there is a dative bond between one of the N and H. The lone pair electrons on nitrogen contribute to form the covalent bond. So from this representation, the N is positive because loss of one of the hydrogen make it become positive.

On what atoms is the positive charge actually located for this cation?

The H atoms are carrying the positive charge from the calculation in Gaussian.

Q2:On what atoms is the positive charge actually located for this cation?
Hydrogen atoms carry the positive charge.

Rep:Mod:LJ4717 INORGANIC

2019-05-24T13:30:08Z

Lj4717: /* Charge Distribution */

== '''BH3 Molecule''' ==

==='''Basis Set'''===

B3LYP/6-31G(d,p)
==='''item'''===

Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000017 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''low frequency table'''===
Low frequencies --- -11.7227 -11.7149 -6.6070 0.0002 0.0278 0.4278
Low frequencies --- 1162.9743 1213.1388 1213.1390

===='''Frequency Link'''====

Frequency file: [[Media:BH3S_L_FRQ.LOG]]

==='''summary'''===
[[File:BH3S_LJ.PNG]]

==='''Jmol 3D Model'''===

<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>YOURNAME_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''6 vibrations'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92.6
|A2
|yes
|out-of-plane bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126.3
|E
|yes
|asymmetric stretch
|-
|2716
|126.3
|E
|yes
|symmetric stretch
|}
==='''spectrum'''===
[[File:Spec_lj.PNG]]
===='''Questions'''====

Question:In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.

Answer:As can be seen on the spectrum, there are only 3 peaks although there are 6 vibration modes in total. Bending mode 2 and 3 are degenerated as stretching mode 5 and 6 are degenerated,which corresponds to 2 peaks on spectrum. However, mode 4 is not IR active because there is no dipole moment. The vibration mode 1 corresponds to another peak, therefore, only 3 peaks shown in the spectrum.

==='''MO diagram'''===

[[File:LJ_BH3_MO.PNG]]

Reference: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf

===='''Questions'''====

Question:Are there any significant differences between the real and LCAO MOs? What does this say about the accuracy and usefulness of qualitative MO theory?

Answer:LCAO MOs represents the time-averaged electron distribution around an molecule but it is dynamic in reality.The LCAO MOs theory is consistent with the occupied and non-bonding MOs but not for unoccupied MOs.

== '''NH3 Molecule''' ==
==='''Basis Set'''===

B3LYP/6-31G(d,p)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''summary table'''===
[[File:Summary_nh3.PNG]]
==='''Low Frequencies Table'''===
Low frequencies --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009
Low frequencies --- 789.8268 1652.9579 1652.9579

==='''jmol diagram'''===

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3_FRE_LJ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====
Frequency file: [[Media:NH3_FRE_LJ.LOG]]

== '''NH3BH3 Molecule''' ==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''summary table'''===
[[File:Summary_bh3nh3.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000122 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000540 0.001800 YES
RMS Displacement 0.000297 0.001200 YES

==='''low frequency'''===

Low frequencies --- -0.0614 -0.0457 -0.0065 21.6948 21.7007 40.6047
Low frequencies --- 266.0399 632.3710 640.1443

==='''jmol image'''===
<jmol><jmolApplet>
<title>NH3BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3BH3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Frequency Link'''===

Frequency file: [[Media:NH3BH3_FREQ_lj.LOG]]

=='''Association energy'''==
E(NH3)=-56.55776873 a.u.

E(BH3)=-26.61532362 a.u.

E(NH3BH3)=-83.22468891 a.u.

ΔE= E(NH3BH3)-[E(NH3)+E(BH3)]
= -83.22468891-(-56.55776873-26.61532362) a.u.
= -0.05159656 a.u.
= -0.05159656*2625.5 kJ/mol
= -135.46676828 kJ/mol

===='''Question'''====

Question:Based on your energy calculation is the B-N dative bond weak, medium or strong? What comparison have you made to come to this conclusion?

Answer:B-N covalent bond energy is 389 KJ/mol,which is much greater than our calculated value(135KJ/mol).That means the B-N dative bond is weaker than B-N covalent bond.

=='''NI3 Molecule'''==
==='''summary table'''===
[[File:Summary_ni3_lj.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001108 0.001800 YES
RMS Displacement 0.000520 0.001200 YES

==='''low frequency'''===
Low frequencies --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731
Low frequencies --- 101.3565 101.3572 148.4310
===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Jmol image'''===
<jmol><jmolApplet>
<title>NI3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NI3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Questions'''===
Q: What is your optimised N-I distance?

Answer: 2.18

=='''mini project:[N(CH3)4]+ Ion'''==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000027 0.000300 YES
Maximum Displacement 0.000151 0.001800 YES
RMS Displacement 0.000067 0.001200 YES

==='''summary'''===
[[File:Redo_ion.PNG]]

==='''low frequency'''===
Low frequencies --- -0.0011 -0.0009 -0.0008 22.7128 22.7128 22.7128
Low frequencies --- 190.7452 294.0628 294.0628

===='''Jmol image'''====
<jmol><jmolApplet>
<title>[N(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>LIQUID_ION1_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''frequency link'''===
Frequency file: [[Media:LIQUID_ION1_FREQ.LOG]]

=='''mini project:[P(CH3)4]+ Ion'''==
===='''Basis Set'''====
B3LYP/6-31G(d.p.)

==='''summary'''===
[[File:P_ion_pic.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000126 0.001800 YES
RMS Displacement 0.000050 0.001200 YES

==='''low frequency'''===
Low frequencies --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789
Low frequencies --- 161.5279 195.9707 195.9707

==='''frequency link'''===
Frequency file: [[Media:P_IONS_FREQ.LOG]]
==='''Jmol IMAGE'''===
<jmol><jmolApplet>
<title>[P(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>P_IONS_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''Charge Distribution'''===

[[File:Charge_distribution_n.PNG|400px|thumb|charge distribution of [N(CH3)4]+]]

[[File:Cd_p.PNG|400px|thumb|The charge distribution of [P(CH3)4]+]]

In [N(CH3)4]+] ion:

Charge on N = -0.295

Charge on C = -0.483

Charge on H = +0.269

In [P(CH3)4]+] ion:

Charge on P = +1.664

Charge on C = -1.060

Charge on H = +0.298

As can be seen above,the positive charge is located on the centre ion in [P(CH3)4]+] ion(p atom in this case), but it is not located on the N atom in [N(CH3)4]+] ion.

Q1:What does the "formal" positive charge on the N represent in the traditional picture?

Q2:On what atoms is the positive charge actually located for this cation?

Rep:Mod:LJ4717 INORGANIC

2019-05-24T13:29:06Z

Lj4717: /* Charge Distribution */

== '''BH3 Molecule''' ==

==='''Basis Set'''===

B3LYP/6-31G(d,p)
==='''item'''===

Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000017 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''low frequency table'''===
Low frequencies --- -11.7227 -11.7149 -6.6070 0.0002 0.0278 0.4278
Low frequencies --- 1162.9743 1213.1388 1213.1390

===='''Frequency Link'''====

Frequency file: [[Media:BH3S_L_FRQ.LOG]]

==='''summary'''===
[[File:BH3S_LJ.PNG]]

==='''Jmol 3D Model'''===

<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>YOURNAME_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''6 vibrations'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92.6
|A2
|yes
|out-of-plane bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126.3
|E
|yes
|asymmetric stretch
|-
|2716
|126.3
|E
|yes
|symmetric stretch
|}
==='''spectrum'''===
[[File:Spec_lj.PNG]]
===='''Questions'''====

Question:In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.

Answer:As can be seen on the spectrum, there are only 3 peaks although there are 6 vibration modes in total. Bending mode 2 and 3 are degenerated as stretching mode 5 and 6 are degenerated,which corresponds to 2 peaks on spectrum. However, mode 4 is not IR active because there is no dipole moment. The vibration mode 1 corresponds to another peak, therefore, only 3 peaks shown in the spectrum.

==='''MO diagram'''===

[[File:LJ_BH3_MO.PNG]]

Reference: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf

===='''Questions'''====

Question:Are there any significant differences between the real and LCAO MOs? What does this say about the accuracy and usefulness of qualitative MO theory?

Answer:LCAO MOs represents the time-averaged electron distribution around an molecule but it is dynamic in reality.The LCAO MOs theory is consistent with the occupied and non-bonding MOs but not for unoccupied MOs.

== '''NH3 Molecule''' ==
==='''Basis Set'''===

B3LYP/6-31G(d,p)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''summary table'''===
[[File:Summary_nh3.PNG]]
==='''Low Frequencies Table'''===
Low frequencies --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009
Low frequencies --- 789.8268 1652.9579 1652.9579

==='''jmol diagram'''===

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3_FRE_LJ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====
Frequency file: [[Media:NH3_FRE_LJ.LOG]]

== '''NH3BH3 Molecule''' ==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''summary table'''===
[[File:Summary_bh3nh3.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000122 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000540 0.001800 YES
RMS Displacement 0.000297 0.001200 YES

==='''low frequency'''===

Low frequencies --- -0.0614 -0.0457 -0.0065 21.6948 21.7007 40.6047
Low frequencies --- 266.0399 632.3710 640.1443

==='''jmol image'''===
<jmol><jmolApplet>
<title>NH3BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3BH3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Frequency Link'''===

Frequency file: [[Media:NH3BH3_FREQ_lj.LOG]]

=='''Association energy'''==
E(NH3)=-56.55776873 a.u.

E(BH3)=-26.61532362 a.u.

E(NH3BH3)=-83.22468891 a.u.

ΔE= E(NH3BH3)-[E(NH3)+E(BH3)]
= -83.22468891-(-56.55776873-26.61532362) a.u.
= -0.05159656 a.u.
= -0.05159656*2625.5 kJ/mol
= -135.46676828 kJ/mol

===='''Question'''====

Question:Based on your energy calculation is the B-N dative bond weak, medium or strong? What comparison have you made to come to this conclusion?

Answer:B-N covalent bond energy is 389 KJ/mol,which is much greater than our calculated value(135KJ/mol).That means the B-N dative bond is weaker than B-N covalent bond.

=='''NI3 Molecule'''==
==='''summary table'''===
[[File:Summary_ni3_lj.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001108 0.001800 YES
RMS Displacement 0.000520 0.001200 YES

==='''low frequency'''===
Low frequencies --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731
Low frequencies --- 101.3565 101.3572 148.4310
===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Jmol image'''===
<jmol><jmolApplet>
<title>NI3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NI3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Questions'''===
Q: What is your optimised N-I distance?

Answer: 2.18

=='''mini project:[N(CH3)4]+ Ion'''==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000027 0.000300 YES
Maximum Displacement 0.000151 0.001800 YES
RMS Displacement 0.000067 0.001200 YES

==='''summary'''===
[[File:Redo_ion.PNG]]

==='''low frequency'''===
Low frequencies --- -0.0011 -0.0009 -0.0008 22.7128 22.7128 22.7128
Low frequencies --- 190.7452 294.0628 294.0628

===='''Jmol image'''====
<jmol><jmolApplet>
<title>[N(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>LIQUID_ION1_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''frequency link'''===
Frequency file: [[Media:LIQUID_ION1_FREQ.LOG]]

=='''mini project:[P(CH3)4]+ Ion'''==
===='''Basis Set'''====
B3LYP/6-31G(d.p.)

==='''summary'''===
[[File:P_ion_pic.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000126 0.001800 YES
RMS Displacement 0.000050 0.001200 YES

==='''low frequency'''===
Low frequencies --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789
Low frequencies --- 161.5279 195.9707 195.9707

==='''frequency link'''===
Frequency file: [[Media:P_IONS_FREQ.LOG]]
==='''Jmol IMAGE'''===
<jmol><jmolApplet>
<title>[P(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>P_IONS_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''Charge Distribution'''===

[[File:Charge_distribution_n.PNG|400px|thumb|charge distribution of [N(CH3)4]+]]

[[File:Cd_p.PNG|400px|thumb|The charge distribution of [P(CH3)4]+]]

In [N(CH3)4]+] ion:

Charge on N = -0.295

Charge on C = -0.483

Charge on H = +0.269

In [P(CH3)4]+] ion:

Charge on P = +1.664

Charge on C = -1.060

Charge on H = +0.298

As can be seen above,the positive charge is located on the centre ion in [P(CH3)4]+] ion(p atom in this case), but it is not located on the N atom in [N(CH3)4]+] ion.

Q1:What does the "formal" positive charge on the N represent in the traditional picture?

Rep:Mod:LJ4717 INORGANIC

2019-05-24T13:28:59Z

Lj4717: /* Charge Distribution */

== '''BH3 Molecule''' ==

==='''Basis Set'''===

B3LYP/6-31G(d,p)
==='''item'''===

Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000017 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''low frequency table'''===
Low frequencies --- -11.7227 -11.7149 -6.6070 0.0002 0.0278 0.4278
Low frequencies --- 1162.9743 1213.1388 1213.1390

===='''Frequency Link'''====

Frequency file: [[Media:BH3S_L_FRQ.LOG]]

==='''summary'''===
[[File:BH3S_LJ.PNG]]

==='''Jmol 3D Model'''===

<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>YOURNAME_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''6 vibrations'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92.6
|A2
|yes
|out-of-plane bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126.3
|E
|yes
|asymmetric stretch
|-
|2716
|126.3
|E
|yes
|symmetric stretch
|}
==='''spectrum'''===
[[File:Spec_lj.PNG]]
===='''Questions'''====

Question:In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.

Answer:As can be seen on the spectrum, there are only 3 peaks although there are 6 vibration modes in total. Bending mode 2 and 3 are degenerated as stretching mode 5 and 6 are degenerated,which corresponds to 2 peaks on spectrum. However, mode 4 is not IR active because there is no dipole moment. The vibration mode 1 corresponds to another peak, therefore, only 3 peaks shown in the spectrum.

==='''MO diagram'''===

[[File:LJ_BH3_MO.PNG]]

Reference: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf

===='''Questions'''====

Question:Are there any significant differences between the real and LCAO MOs? What does this say about the accuracy and usefulness of qualitative MO theory?

Answer:LCAO MOs represents the time-averaged electron distribution around an molecule but it is dynamic in reality.The LCAO MOs theory is consistent with the occupied and non-bonding MOs but not for unoccupied MOs.

== '''NH3 Molecule''' ==
==='''Basis Set'''===

B3LYP/6-31G(d,p)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''summary table'''===
[[File:Summary_nh3.PNG]]
==='''Low Frequencies Table'''===
Low frequencies --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009
Low frequencies --- 789.8268 1652.9579 1652.9579

==='''jmol diagram'''===

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3_FRE_LJ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====
Frequency file: [[Media:NH3_FRE_LJ.LOG]]

== '''NH3BH3 Molecule''' ==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''summary table'''===
[[File:Summary_bh3nh3.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000122 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000540 0.001800 YES
RMS Displacement 0.000297 0.001200 YES

==='''low frequency'''===

Low frequencies --- -0.0614 -0.0457 -0.0065 21.6948 21.7007 40.6047
Low frequencies --- 266.0399 632.3710 640.1443

==='''jmol image'''===
<jmol><jmolApplet>
<title>NH3BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3BH3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Frequency Link'''===

Frequency file: [[Media:NH3BH3_FREQ_lj.LOG]]

=='''Association energy'''==
E(NH3)=-56.55776873 a.u.

E(BH3)=-26.61532362 a.u.

E(NH3BH3)=-83.22468891 a.u.

ΔE= E(NH3BH3)-[E(NH3)+E(BH3)]
= -83.22468891-(-56.55776873-26.61532362) a.u.
= -0.05159656 a.u.
= -0.05159656*2625.5 kJ/mol
= -135.46676828 kJ/mol

===='''Question'''====

Question:Based on your energy calculation is the B-N dative bond weak, medium or strong? What comparison have you made to come to this conclusion?

Answer:B-N covalent bond energy is 389 KJ/mol,which is much greater than our calculated value(135KJ/mol).That means the B-N dative bond is weaker than B-N covalent bond.

=='''NI3 Molecule'''==
==='''summary table'''===
[[File:Summary_ni3_lj.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001108 0.001800 YES
RMS Displacement 0.000520 0.001200 YES

==='''low frequency'''===
Low frequencies --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731
Low frequencies --- 101.3565 101.3572 148.4310
===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Jmol image'''===
<jmol><jmolApplet>
<title>NI3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NI3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Questions'''===
Q: What is your optimised N-I distance?

Answer: 2.18

=='''mini project:[N(CH3)4]+ Ion'''==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000027 0.000300 YES
Maximum Displacement 0.000151 0.001800 YES
RMS Displacement 0.000067 0.001200 YES

==='''summary'''===
[[File:Redo_ion.PNG]]

==='''low frequency'''===
Low frequencies --- -0.0011 -0.0009 -0.0008 22.7128 22.7128 22.7128
Low frequencies --- 190.7452 294.0628 294.0628

===='''Jmol image'''====
<jmol><jmolApplet>
<title>[N(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>LIQUID_ION1_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''frequency link'''===
Frequency file: [[Media:LIQUID_ION1_FREQ.LOG]]

=='''mini project:[P(CH3)4]+ Ion'''==
===='''Basis Set'''====
B3LYP/6-31G(d.p.)

==='''summary'''===
[[File:P_ion_pic.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000126 0.001800 YES
RMS Displacement 0.000050 0.001200 YES

==='''low frequency'''===
Low frequencies --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789
Low frequencies --- 161.5279 195.9707 195.9707

==='''frequency link'''===
Frequency file: [[Media:P_IONS_FREQ.LOG]]
==='''Jmol IMAGE'''===
<jmol><jmolApplet>
<title>[P(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>P_IONS_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''Charge Distribution'''===

[[File:Charge_distribution_n.PNG|400px|thumb|charge distribution of [N(CH3)4]+]]

[[File:Cd_p.PNG|400px|thumb|The charge distribution of [P(CH3)4]+]]

In [N(CH3)4]+] ion:

Charge on N = -0.295

Charge on C = -0.483

Charge on H = +0.269

In [P(CH3)4]+] ion:

Charge on P = +1.664

Charge on C = -1.060

Charge on H = +0.298

As can be seen above,the positive charge is located on the centre ion in [P(CH3)4]+] ion(p atom in this case), but it is not located on the N atom in [N(CH3)4]+] ion.

Q1:What does the "formal" positive charge on the N represent in the traditional picture?

Rep:Mod:LJ4717 INORGANIC

2019-05-24T13:18:00Z

Lj4717: /* Questions */

== '''BH3 Molecule''' ==

==='''Basis Set'''===

B3LYP/6-31G(d,p)
==='''item'''===

Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000017 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''low frequency table'''===
Low frequencies --- -11.7227 -11.7149 -6.6070 0.0002 0.0278 0.4278
Low frequencies --- 1162.9743 1213.1388 1213.1390

===='''Frequency Link'''====

Frequency file: [[Media:BH3S_L_FRQ.LOG]]

==='''summary'''===
[[File:BH3S_LJ.PNG]]

==='''Jmol 3D Model'''===

<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>YOURNAME_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''6 vibrations'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92.6
|A2
|yes
|out-of-plane bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126.3
|E
|yes
|asymmetric stretch
|-
|2716
|126.3
|E
|yes
|symmetric stretch
|}
==='''spectrum'''===
[[File:Spec_lj.PNG]]
===='''Questions'''====

Question:In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.

Answer:As can be seen on the spectrum, there are only 3 peaks although there are 6 vibration modes in total. Bending mode 2 and 3 are degenerated as stretching mode 5 and 6 are degenerated,which corresponds to 2 peaks on spectrum. However, mode 4 is not IR active because there is no dipole moment. The vibration mode 1 corresponds to another peak, therefore, only 3 peaks shown in the spectrum.

==='''MO diagram'''===

[[File:LJ_BH3_MO.PNG]]

Reference: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf

===='''Questions'''====

Question:Are there any significant differences between the real and LCAO MOs? What does this say about the accuracy and usefulness of qualitative MO theory?

Answer:LCAO MOs represents the time-averaged electron distribution around an molecule but it is dynamic in reality.The LCAO MOs theory is consistent with the occupied and non-bonding MOs but not for unoccupied MOs.

== '''NH3 Molecule''' ==
==='''Basis Set'''===

B3LYP/6-31G(d,p)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''summary table'''===
[[File:Summary_nh3.PNG]]
==='''Low Frequencies Table'''===
Low frequencies --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009
Low frequencies --- 789.8268 1652.9579 1652.9579

==='''jmol diagram'''===

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3_FRE_LJ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====
Frequency file: [[Media:NH3_FRE_LJ.LOG]]

== '''NH3BH3 Molecule''' ==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''summary table'''===
[[File:Summary_bh3nh3.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000122 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000540 0.001800 YES
RMS Displacement 0.000297 0.001200 YES

==='''low frequency'''===

Low frequencies --- -0.0614 -0.0457 -0.0065 21.6948 21.7007 40.6047
Low frequencies --- 266.0399 632.3710 640.1443

==='''jmol image'''===
<jmol><jmolApplet>
<title>NH3BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3BH3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Frequency Link'''===

Frequency file: [[Media:NH3BH3_FREQ_lj.LOG]]

=='''Association energy'''==
E(NH3)=-56.55776873 a.u.

E(BH3)=-26.61532362 a.u.

E(NH3BH3)=-83.22468891 a.u.

ΔE= E(NH3BH3)-[E(NH3)+E(BH3)]
= -83.22468891-(-56.55776873-26.61532362) a.u.
= -0.05159656 a.u.
= -0.05159656*2625.5 kJ/mol
= -135.46676828 kJ/mol

===='''Question'''====

Question:Based on your energy calculation is the B-N dative bond weak, medium or strong? What comparison have you made to come to this conclusion?

Answer:B-N covalent bond energy is 389 KJ/mol,which is much greater than our calculated value(135KJ/mol).That means the B-N dative bond is weaker than B-N covalent bond.

=='''NI3 Molecule'''==
==='''summary table'''===
[[File:Summary_ni3_lj.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001108 0.001800 YES
RMS Displacement 0.000520 0.001200 YES

==='''low frequency'''===
Low frequencies --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731
Low frequencies --- 101.3565 101.3572 148.4310
===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Jmol image'''===
<jmol><jmolApplet>
<title>NI3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NI3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Questions'''===
Q: What is your optimised N-I distance?

Answer: 2.18

=='''mini project:[N(CH3)4]+ Ion'''==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000027 0.000300 YES
Maximum Displacement 0.000151 0.001800 YES
RMS Displacement 0.000067 0.001200 YES

==='''summary'''===
[[File:Redo_ion.PNG]]

==='''low frequency'''===
Low frequencies --- -0.0011 -0.0009 -0.0008 22.7128 22.7128 22.7128
Low frequencies --- 190.7452 294.0628 294.0628

===='''Jmol image'''====
<jmol><jmolApplet>
<title>[N(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>LIQUID_ION1_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''frequency link'''===
Frequency file: [[Media:LIQUID_ION1_FREQ.LOG]]

=='''mini project:[P(CH3)4]+ Ion'''==
===='''Basis Set'''====
B3LYP/6-31G(d.p.)

==='''summary'''===
[[File:P_ion_pic.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000126 0.001800 YES
RMS Displacement 0.000050 0.001200 YES

==='''low frequency'''===
Low frequencies --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789
Low frequencies --- 161.5279 195.9707 195.9707

==='''frequency link'''===
Frequency file: [[Media:P_IONS_FREQ.LOG]]
==='''Jmol IMAGE'''===
<jmol><jmolApplet>
<title>[P(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>P_IONS_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''Charge Distribution'''===

[[File:Charge_distribution_n.PNG|400px|thumb|charge distribution of [N(CH3)4]+]]

[[File:Cd_p.PNG|400px|thumb|The charge distribution of [P(CH3)4]+]]

In [N(CH3)4]+] ion:

Charge on N = -0.295

Charge on C = -0.483

Charge on H = +0.269

In [P(CH3)4]+] ion:

Charge on P = +1.664

Charge on C = -1.060

Charge on H = +0.298

As can be seen above,the positive charge is located on the centre ion in [P(CH3)4]+] ion(p atom in this case), but it is not located on the N atom in [N(CH3)4]+] ion.

Rep:Mod:LJ4717 INORGANIC

2019-05-24T13:17:31Z

Lj4717: /* Charge Distribution */

== '''BH3 Molecule''' ==

==='''Basis Set'''===

B3LYP/6-31G(d,p)
==='''item'''===

Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000017 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''low frequency table'''===
Low frequencies --- -11.7227 -11.7149 -6.6070 0.0002 0.0278 0.4278
Low frequencies --- 1162.9743 1213.1388 1213.1390

===='''Frequency Link'''====

Frequency file: [[Media:BH3S_L_FRQ.LOG]]

==='''summary'''===
[[File:BH3S_LJ.PNG]]

==='''Jmol 3D Model'''===

<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>YOURNAME_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''6 vibrations'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92.6
|A2
|yes
|out-of-plane bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126.3
|E
|yes
|asymmetric stretch
|-
|2716
|126.3
|E
|yes
|symmetric stretch
|}
==='''spectrum'''===
[[File:Spec_lj.PNG]]
===='''Questions'''====

Question:In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.

Answer:As can be seen on the spectrum, there are only 3 peaks although there are 6 vibration modes in total. Bending mode 2 and 3 are degenerated as stretching mode 5 and 6 are degenerated,which corresponds to 2 peaks on spectrum. However, mode 4 is not IR active because there is no dipole moment. The vibration mode 1 corresponds to another peak, therefore, only 3 peaks shown in the spectrum.

==='''MO diagram'''===

[[File:LJ_BH3_MO.PNG]]

Reference: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf

===='''Questions'''====

Question:Are there any significant differences between the real and LCAO MOs? What does this say about the accuracy and usefulness of qualitative MO theory?

Answer:LCAO MOs represents the time-averaged electron distribution around an molecule but it is dynamic in reality.The LCAO MOs theory is consistent with the occupied and non-bonding MOs but not for unoccupied MOs.

== '''NH3 Molecule''' ==
==='''Basis Set'''===

B3LYP/6-31G(d,p)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''summary table'''===
[[File:Summary_nh3.PNG]]
==='''Low Frequencies Table'''===
Low frequencies --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009
Low frequencies --- 789.8268 1652.9579 1652.9579

==='''jmol diagram'''===

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3_FRE_LJ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====
Frequency file: [[Media:NH3_FRE_LJ.LOG]]

== '''NH3BH3 Molecule''' ==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''summary table'''===
[[File:Summary_bh3nh3.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000122 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000540 0.001800 YES
RMS Displacement 0.000297 0.001200 YES

==='''low frequency'''===

Low frequencies --- -0.0614 -0.0457 -0.0065 21.6948 21.7007 40.6047
Low frequencies --- 266.0399 632.3710 640.1443

==='''jmol image'''===
<jmol><jmolApplet>
<title>NH3BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3BH3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Frequency Link'''===

Frequency file: [[Media:NH3BH3_FREQ_lj.LOG]]

=='''Association energy'''==
E(NH3)=-56.55776873 a.u.

E(BH3)=-26.61532362 a.u.

E(NH3BH3)=-83.22468891 a.u.

ΔE= E(NH3BH3)-[E(NH3)+E(BH3)]
= -83.22468891-(-56.55776873-26.61532362) a.u.
= -0.05159656 a.u.
= -0.05159656*2625.5 kJ/mol
= -135.46676828 kJ/mol

===='''Question'''====

Question:Based on your energy calculation is the B-N dative bond weak, medium or strong? What comparison have you made to come to this conclusion?

Answer:B-N covalent bond energy is 389 KJ/mol,which is much greater than our calculated value(135KJ/mol).That means the B-N dative bond is weaker than B-N covalent bond.

=='''NI3 Molecule'''==
==='''summary table'''===
[[File:Summary_ni3_lj.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001108 0.001800 YES
RMS Displacement 0.000520 0.001200 YES

==='''low frequency'''===
Low frequencies --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731
Low frequencies --- 101.3565 101.3572 148.4310
===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Jmol image'''===
<jmol><jmolApplet>
<title>NI3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NI3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Questions'''===
Q: What is your optimised N-I distance?

=='''mini project:[N(CH3)4]+ Ion'''==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000027 0.000300 YES
Maximum Displacement 0.000151 0.001800 YES
RMS Displacement 0.000067 0.001200 YES

==='''summary'''===
[[File:Redo_ion.PNG]]

==='''low frequency'''===
Low frequencies --- -0.0011 -0.0009 -0.0008 22.7128 22.7128 22.7128
Low frequencies --- 190.7452 294.0628 294.0628

===='''Jmol image'''====
<jmol><jmolApplet>
<title>[N(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>LIQUID_ION1_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''frequency link'''===
Frequency file: [[Media:LIQUID_ION1_FREQ.LOG]]

=='''mini project:[P(CH3)4]+ Ion'''==
===='''Basis Set'''====
B3LYP/6-31G(d.p.)

==='''summary'''===
[[File:P_ion_pic.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000126 0.001800 YES
RMS Displacement 0.000050 0.001200 YES

==='''low frequency'''===
Low frequencies --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789
Low frequencies --- 161.5279 195.9707 195.9707

==='''frequency link'''===
Frequency file: [[Media:P_IONS_FREQ.LOG]]
==='''Jmol IMAGE'''===
<jmol><jmolApplet>
<title>[P(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>P_IONS_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''Charge Distribution'''===

[[File:Charge_distribution_n.PNG|400px|thumb|charge distribution of [N(CH3)4]+]]

[[File:Cd_p.PNG|400px|thumb|The charge distribution of [P(CH3)4]+]]

In [N(CH3)4]+] ion:

Charge on N = -0.295

Charge on C = -0.483

Charge on H = +0.269

In [P(CH3)4]+] ion:

Charge on P = +1.664

Charge on C = -1.060

Charge on H = +0.298

As can be seen above,the positive charge is located on the centre ion in [P(CH3)4]+] ion(p atom in this case), but it is not located on the N atom in [N(CH3)4]+] ion.

Rep:Mod:LJ4717 INORGANIC

2019-05-24T13:07:54Z

Lj4717: /* Charge Distribution */

== '''BH3 Molecule''' ==

==='''Basis Set'''===

B3LYP/6-31G(d,p)
==='''item'''===

Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000017 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''low frequency table'''===
Low frequencies --- -11.7227 -11.7149 -6.6070 0.0002 0.0278 0.4278
Low frequencies --- 1162.9743 1213.1388 1213.1390

===='''Frequency Link'''====

Frequency file: [[Media:BH3S_L_FRQ.LOG]]

==='''summary'''===
[[File:BH3S_LJ.PNG]]

==='''Jmol 3D Model'''===

<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>YOURNAME_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''6 vibrations'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92.6
|A2
|yes
|out-of-plane bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126.3
|E
|yes
|asymmetric stretch
|-
|2716
|126.3
|E
|yes
|symmetric stretch
|}
==='''spectrum'''===
[[File:Spec_lj.PNG]]
===='''Questions'''====

Question:In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.

Answer:As can be seen on the spectrum, there are only 3 peaks although there are 6 vibration modes in total. Bending mode 2 and 3 are degenerated as stretching mode 5 and 6 are degenerated,which corresponds to 2 peaks on spectrum. However, mode 4 is not IR active because there is no dipole moment. The vibration mode 1 corresponds to another peak, therefore, only 3 peaks shown in the spectrum.

==='''MO diagram'''===

[[File:LJ_BH3_MO.PNG]]

Reference: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf

===='''Questions'''====

Question:Are there any significant differences between the real and LCAO MOs? What does this say about the accuracy and usefulness of qualitative MO theory?

Answer:LCAO MOs represents the time-averaged electron distribution around an molecule but it is dynamic in reality.The LCAO MOs theory is consistent with the occupied and non-bonding MOs but not for unoccupied MOs.

== '''NH3 Molecule''' ==
==='''Basis Set'''===

B3LYP/6-31G(d,p)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''summary table'''===
[[File:Summary_nh3.PNG]]
==='''Low Frequencies Table'''===
Low frequencies --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009
Low frequencies --- 789.8268 1652.9579 1652.9579

==='''jmol diagram'''===

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3_FRE_LJ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====
Frequency file: [[Media:NH3_FRE_LJ.LOG]]

== '''NH3BH3 Molecule''' ==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''summary table'''===
[[File:Summary_bh3nh3.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000122 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000540 0.001800 YES
RMS Displacement 0.000297 0.001200 YES

==='''low frequency'''===

Low frequencies --- -0.0614 -0.0457 -0.0065 21.6948 21.7007 40.6047
Low frequencies --- 266.0399 632.3710 640.1443

==='''jmol image'''===
<jmol><jmolApplet>
<title>NH3BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3BH3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Frequency Link'''===

Frequency file: [[Media:NH3BH3_FREQ_lj.LOG]]

=='''Association energy'''==
E(NH3)=-56.55776873 a.u.

E(BH3)=-26.61532362 a.u.

E(NH3BH3)=-83.22468891 a.u.

ΔE= E(NH3BH3)-[E(NH3)+E(BH3)]
= -83.22468891-(-56.55776873-26.61532362) a.u.
= -0.05159656 a.u.
= -0.05159656*2625.5 kJ/mol
= -135.46676828 kJ/mol

===='''Question'''====

Question:Based on your energy calculation is the B-N dative bond weak, medium or strong? What comparison have you made to come to this conclusion?

Answer:B-N covalent bond energy is 389 KJ/mol,which is much greater than our calculated value(135KJ/mol).That means the B-N dative bond is weaker than B-N covalent bond.

=='''NI3 Molecule'''==
==='''summary table'''===
[[File:Summary_ni3_lj.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001108 0.001800 YES
RMS Displacement 0.000520 0.001200 YES

==='''low frequency'''===
Low frequencies --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731
Low frequencies --- 101.3565 101.3572 148.4310
===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Jmol image'''===
<jmol><jmolApplet>
<title>NI3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NI3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Questions'''===
Q: What is your optimised N-I distance?

=='''mini project:[N(CH3)4]+ Ion'''==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000027 0.000300 YES
Maximum Displacement 0.000151 0.001800 YES
RMS Displacement 0.000067 0.001200 YES

==='''summary'''===
[[File:Redo_ion.PNG]]

==='''low frequency'''===
Low frequencies --- -0.0011 -0.0009 -0.0008 22.7128 22.7128 22.7128
Low frequencies --- 190.7452 294.0628 294.0628

===='''Jmol image'''====
<jmol><jmolApplet>
<title>[N(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>LIQUID_ION1_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''frequency link'''===
Frequency file: [[Media:LIQUID_ION1_FREQ.LOG]]

=='''mini project:[P(CH3)4]+ Ion'''==
===='''Basis Set'''====
B3LYP/6-31G(d.p.)

==='''summary'''===
[[File:P_ion_pic.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000126 0.001800 YES
RMS Displacement 0.000050 0.001200 YES

==='''low frequency'''===
Low frequencies --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789
Low frequencies --- 161.5279 195.9707 195.9707

==='''frequency link'''===
Frequency file: [[Media:P_IONS_FREQ.LOG]]
==='''Jmol IMAGE'''===
<jmol><jmolApplet>
<title>[P(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>P_IONS_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''Charge Distribution'''===

[[File:Charge_distribution_n.PNG|400px|thumb|charge distribution of [N(CH3)4]+]]

[[File:Cd_p.PNG|400px|thumb|The charge distribution of [P(CH3)4]+]]

In [N(CH3)4]+] ion:

Charge on N = -0.295

Charge on C = -0.483

Charge on H = +0.269

In [P(CH3)4]+] ion:

Charge on P = +1.664

Charge on C = -1.060

Charge on H = +0.298

Rep:Mod:LJ4717 INORGANIC

2019-05-24T13:06:14Z

Lj4717: /* Charge Distribution */

== '''BH3 Molecule''' ==

==='''Basis Set'''===

B3LYP/6-31G(d,p)
==='''item'''===

Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000017 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''low frequency table'''===
Low frequencies --- -11.7227 -11.7149 -6.6070 0.0002 0.0278 0.4278
Low frequencies --- 1162.9743 1213.1388 1213.1390

===='''Frequency Link'''====

Frequency file: [[Media:BH3S_L_FRQ.LOG]]

==='''summary'''===
[[File:BH3S_LJ.PNG]]

==='''Jmol 3D Model'''===

<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>YOURNAME_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''6 vibrations'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92.6
|A2
|yes
|out-of-plane bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126.3
|E
|yes
|asymmetric stretch
|-
|2716
|126.3
|E
|yes
|symmetric stretch
|}
==='''spectrum'''===
[[File:Spec_lj.PNG]]
===='''Questions'''====

Question:In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.

Answer:As can be seen on the spectrum, there are only 3 peaks although there are 6 vibration modes in total. Bending mode 2 and 3 are degenerated as stretching mode 5 and 6 are degenerated,which corresponds to 2 peaks on spectrum. However, mode 4 is not IR active because there is no dipole moment. The vibration mode 1 corresponds to another peak, therefore, only 3 peaks shown in the spectrum.

==='''MO diagram'''===

[[File:LJ_BH3_MO.PNG]]

Reference: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf

===='''Questions'''====

Question:Are there any significant differences between the real and LCAO MOs? What does this say about the accuracy and usefulness of qualitative MO theory?

Answer:LCAO MOs represents the time-averaged electron distribution around an molecule but it is dynamic in reality.The LCAO MOs theory is consistent with the occupied and non-bonding MOs but not for unoccupied MOs.

== '''NH3 Molecule''' ==
==='''Basis Set'''===

B3LYP/6-31G(d,p)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''summary table'''===
[[File:Summary_nh3.PNG]]
==='''Low Frequencies Table'''===
Low frequencies --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009
Low frequencies --- 789.8268 1652.9579 1652.9579

==='''jmol diagram'''===

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3_FRE_LJ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====
Frequency file: [[Media:NH3_FRE_LJ.LOG]]

== '''NH3BH3 Molecule''' ==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''summary table'''===
[[File:Summary_bh3nh3.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000122 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000540 0.001800 YES
RMS Displacement 0.000297 0.001200 YES

==='''low frequency'''===

Low frequencies --- -0.0614 -0.0457 -0.0065 21.6948 21.7007 40.6047
Low frequencies --- 266.0399 632.3710 640.1443

==='''jmol image'''===
<jmol><jmolApplet>
<title>NH3BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3BH3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Frequency Link'''===

Frequency file: [[Media:NH3BH3_FREQ_lj.LOG]]

=='''Association energy'''==
E(NH3)=-56.55776873 a.u.

E(BH3)=-26.61532362 a.u.

E(NH3BH3)=-83.22468891 a.u.

ΔE= E(NH3BH3)-[E(NH3)+E(BH3)]
= -83.22468891-(-56.55776873-26.61532362) a.u.
= -0.05159656 a.u.
= -0.05159656*2625.5 kJ/mol
= -135.46676828 kJ/mol

===='''Question'''====

Question:Based on your energy calculation is the B-N dative bond weak, medium or strong? What comparison have you made to come to this conclusion?

Answer:B-N covalent bond energy is 389 KJ/mol,which is much greater than our calculated value(135KJ/mol).That means the B-N dative bond is weaker than B-N covalent bond.

=='''NI3 Molecule'''==
==='''summary table'''===
[[File:Summary_ni3_lj.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001108 0.001800 YES
RMS Displacement 0.000520 0.001200 YES

==='''low frequency'''===
Low frequencies --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731
Low frequencies --- 101.3565 101.3572 148.4310
===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Jmol image'''===
<jmol><jmolApplet>
<title>NI3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NI3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Questions'''===
Q: What is your optimised N-I distance?

=='''mini project:[N(CH3)4]+ Ion'''==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000027 0.000300 YES
Maximum Displacement 0.000151 0.001800 YES
RMS Displacement 0.000067 0.001200 YES

==='''summary'''===
[[File:Redo_ion.PNG]]

==='''low frequency'''===
Low frequencies --- -0.0011 -0.0009 -0.0008 22.7128 22.7128 22.7128
Low frequencies --- 190.7452 294.0628 294.0628

===='''Jmol image'''====
<jmol><jmolApplet>
<title>[N(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>LIQUID_ION1_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''frequency link'''===
Frequency file: [[Media:LIQUID_ION1_FREQ.LOG]]

=='''mini project:[P(CH3)4]+ Ion'''==
===='''Basis Set'''====
B3LYP/6-31G(d.p.)

==='''summary'''===
[[File:P_ion_pic.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000126 0.001800 YES
RMS Displacement 0.000050 0.001200 YES

==='''low frequency'''===
Low frequencies --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789
Low frequencies --- 161.5279 195.9707 195.9707

==='''frequency link'''===
Frequency file: [[Media:P_IONS_FREQ.LOG]]
==='''Jmol IMAGE'''===
<jmol><jmolApplet>
<title>[P(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>P_IONS_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''Charge Distribution'''===

[[File:Charge_distribution_n.PNG|400px|thumb|charge distribution of [N(CH3)4]+]]

[[File:Cd_p.PNG|400px|thumb|The charge distribution of [P(CH3)4]+]]

In [N(CH3)4]+] ion:

Charge of N = -0.295

Charge of C = -0.483

Charge of H = +0.269

In [P(CH3)4]+] ion:

Charge of P = +1.664

Charge of C = -1.060

Charge of H = +0.298

Rep:Mod:LJ4717 INORGANIC

2019-05-24T13:05:25Z

Lj4717: /* Charge Distribution */

== '''BH3 Molecule''' ==

==='''Basis Set'''===

B3LYP/6-31G(d,p)
==='''item'''===

Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000017 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''low frequency table'''===
Low frequencies --- -11.7227 -11.7149 -6.6070 0.0002 0.0278 0.4278
Low frequencies --- 1162.9743 1213.1388 1213.1390

===='''Frequency Link'''====

Frequency file: [[Media:BH3S_L_FRQ.LOG]]

==='''summary'''===
[[File:BH3S_LJ.PNG]]

==='''Jmol 3D Model'''===

<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>YOURNAME_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''6 vibrations'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92.6
|A2
|yes
|out-of-plane bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126.3
|E
|yes
|asymmetric stretch
|-
|2716
|126.3
|E
|yes
|symmetric stretch
|}
==='''spectrum'''===
[[File:Spec_lj.PNG]]
===='''Questions'''====

Question:In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.

Answer:As can be seen on the spectrum, there are only 3 peaks although there are 6 vibration modes in total. Bending mode 2 and 3 are degenerated as stretching mode 5 and 6 are degenerated,which corresponds to 2 peaks on spectrum. However, mode 4 is not IR active because there is no dipole moment. The vibration mode 1 corresponds to another peak, therefore, only 3 peaks shown in the spectrum.

==='''MO diagram'''===

[[File:LJ_BH3_MO.PNG]]

Reference: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf

===='''Questions'''====

Question:Are there any significant differences between the real and LCAO MOs? What does this say about the accuracy and usefulness of qualitative MO theory?

Answer:LCAO MOs represents the time-averaged electron distribution around an molecule but it is dynamic in reality.The LCAO MOs theory is consistent with the occupied and non-bonding MOs but not for unoccupied MOs.

== '''NH3 Molecule''' ==
==='''Basis Set'''===

B3LYP/6-31G(d,p)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''summary table'''===
[[File:Summary_nh3.PNG]]
==='''Low Frequencies Table'''===
Low frequencies --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009
Low frequencies --- 789.8268 1652.9579 1652.9579

==='''jmol diagram'''===

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3_FRE_LJ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====
Frequency file: [[Media:NH3_FRE_LJ.LOG]]

== '''NH3BH3 Molecule''' ==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''summary table'''===
[[File:Summary_bh3nh3.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000122 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000540 0.001800 YES
RMS Displacement 0.000297 0.001200 YES

==='''low frequency'''===

Low frequencies --- -0.0614 -0.0457 -0.0065 21.6948 21.7007 40.6047
Low frequencies --- 266.0399 632.3710 640.1443

==='''jmol image'''===
<jmol><jmolApplet>
<title>NH3BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3BH3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Frequency Link'''===

Frequency file: [[Media:NH3BH3_FREQ_lj.LOG]]

=='''Association energy'''==
E(NH3)=-56.55776873 a.u.

E(BH3)=-26.61532362 a.u.

E(NH3BH3)=-83.22468891 a.u.

ΔE= E(NH3BH3)-[E(NH3)+E(BH3)]
= -83.22468891-(-56.55776873-26.61532362) a.u.
= -0.05159656 a.u.
= -0.05159656*2625.5 kJ/mol
= -135.46676828 kJ/mol

===='''Question'''====

Question:Based on your energy calculation is the B-N dative bond weak, medium or strong? What comparison have you made to come to this conclusion?

Answer:B-N covalent bond energy is 389 KJ/mol,which is much greater than our calculated value(135KJ/mol).That means the B-N dative bond is weaker than B-N covalent bond.

=='''NI3 Molecule'''==
==='''summary table'''===
[[File:Summary_ni3_lj.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001108 0.001800 YES
RMS Displacement 0.000520 0.001200 YES

==='''low frequency'''===
Low frequencies --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731
Low frequencies --- 101.3565 101.3572 148.4310
===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Jmol image'''===
<jmol><jmolApplet>
<title>NI3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NI3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Questions'''===
Q: What is your optimised N-I distance?

=='''mini project:[N(CH3)4]+ Ion'''==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000027 0.000300 YES
Maximum Displacement 0.000151 0.001800 YES
RMS Displacement 0.000067 0.001200 YES

==='''summary'''===
[[File:Redo_ion.PNG]]

==='''low frequency'''===
Low frequencies --- -0.0011 -0.0009 -0.0008 22.7128 22.7128 22.7128
Low frequencies --- 190.7452 294.0628 294.0628

===='''Jmol image'''====
<jmol><jmolApplet>
<title>[N(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>LIQUID_ION1_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''frequency link'''===
Frequency file: [[Media:LIQUID_ION1_FREQ.LOG]]

=='''mini project:[P(CH3)4]+ Ion'''==
===='''Basis Set'''====
B3LYP/6-31G(d.p.)

==='''summary'''===
[[File:P_ion_pic.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000126 0.001800 YES
RMS Displacement 0.000050 0.001200 YES

==='''low frequency'''===
Low frequencies --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789
Low frequencies --- 161.5279 195.9707 195.9707

==='''frequency link'''===
Frequency file: [[Media:P_IONS_FREQ.LOG]]
==='''Jmol IMAGE'''===
<jmol><jmolApplet>
<title>[P(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>P_IONS_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''Charge Distribution'''===

[[File:Charge_distribution_n.PNG|400px|thumb|charge distribution of [N(CH3)4]+]]

[[File:Cd_p.PNG|400px|thumb|The charge distribution of [P(CH3)4]+]]

Rep:Mod:LJ4717 INORGANIC

2019-05-23T17:31:41Z

Lj4717: /* Charge Distribution */

== '''BH3 Molecule''' ==

==='''Basis Set'''===

B3LYP/6-31G(d,p)
==='''item'''===

Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000017 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''low frequency table'''===
Low frequencies --- -11.7227 -11.7149 -6.6070 0.0002 0.0278 0.4278
Low frequencies --- 1162.9743 1213.1388 1213.1390

===='''Frequency Link'''====

Frequency file: [[Media:BH3S_L_FRQ.LOG]]

==='''summary'''===
[[File:BH3S_LJ.PNG]]

==='''Jmol 3D Model'''===

<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>YOURNAME_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''6 vibrations'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92.6
|A2
|yes
|out-of-plane bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126.3
|E
|yes
|asymmetric stretch
|-
|2716
|126.3
|E
|yes
|symmetric stretch
|}
==='''spectrum'''===
[[File:Spec_lj.PNG]]
===='''Questions'''====

Question:In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.

Answer:As can be seen on the spectrum, there are only 3 peaks although there are 6 vibration modes in total. Bending mode 2 and 3 are degenerated as stretching mode 5 and 6 are degenerated,which corresponds to 2 peaks on spectrum. However, mode 4 is not IR active because there is no dipole moment. The vibration mode 1 corresponds to another peak, therefore, only 3 peaks shown in the spectrum.

==='''MO diagram'''===

[[File:LJ_BH3_MO.PNG]]

Reference: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf

===='''Questions'''====

Question:Are there any significant differences between the real and LCAO MOs? What does this say about the accuracy and usefulness of qualitative MO theory?

Answer:LCAO MOs represents the time-averaged electron distribution around an molecule but it is dynamic in reality.The LCAO MOs theory is consistent with the occupied and non-bonding MOs but not for unoccupied MOs.

== '''NH3 Molecule''' ==
==='''Basis Set'''===

B3LYP/6-31G(d,p)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''summary table'''===
[[File:Summary_nh3.PNG]]
==='''Low Frequencies Table'''===
Low frequencies --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009
Low frequencies --- 789.8268 1652.9579 1652.9579

==='''jmol diagram'''===

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3_FRE_LJ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====
Frequency file: [[Media:NH3_FRE_LJ.LOG]]

== '''NH3BH3 Molecule''' ==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''summary table'''===
[[File:Summary_bh3nh3.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000122 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000540 0.001800 YES
RMS Displacement 0.000297 0.001200 YES

==='''low frequency'''===

Low frequencies --- -0.0614 -0.0457 -0.0065 21.6948 21.7007 40.6047
Low frequencies --- 266.0399 632.3710 640.1443

==='''jmol image'''===
<jmol><jmolApplet>
<title>NH3BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3BH3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Frequency Link'''===

Frequency file: [[Media:NH3BH3_FREQ_lj.LOG]]

=='''Association energy'''==
E(NH3)=-56.55776873 a.u.

E(BH3)=-26.61532362 a.u.

E(NH3BH3)=-83.22468891 a.u.

ΔE= E(NH3BH3)-[E(NH3)+E(BH3)]
= -83.22468891-(-56.55776873-26.61532362) a.u.
= -0.05159656 a.u.
= -0.05159656*2625.5 kJ/mol
= -135.46676828 kJ/mol

===='''Question'''====

Question:Based on your energy calculation is the B-N dative bond weak, medium or strong? What comparison have you made to come to this conclusion?

Answer:B-N covalent bond energy is 389 KJ/mol,which is much greater than our calculated value(135KJ/mol).That means the B-N dative bond is weaker than B-N covalent bond.

=='''NI3 Molecule'''==
==='''summary table'''===
[[File:Summary_ni3_lj.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001108 0.001800 YES
RMS Displacement 0.000520 0.001200 YES

==='''low frequency'''===
Low frequencies --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731
Low frequencies --- 101.3565 101.3572 148.4310
===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Jmol image'''===
<jmol><jmolApplet>
<title>NI3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NI3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Questions'''===
Q: What is your optimised N-I distance?

=='''mini project:[N(CH3)4]+ Ion'''==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000027 0.000300 YES
Maximum Displacement 0.000151 0.001800 YES
RMS Displacement 0.000067 0.001200 YES

==='''summary'''===
[[File:Redo_ion.PNG]]

==='''low frequency'''===
Low frequencies --- -0.0011 -0.0009 -0.0008 22.7128 22.7128 22.7128
Low frequencies --- 190.7452 294.0628 294.0628

===='''Jmol image'''====
<jmol><jmolApplet>
<title>[N(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>LIQUID_ION1_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''frequency link'''===
Frequency file: [[Media:LIQUID_ION1_FREQ.LOG]]

=='''mini project:[P(CH3)4]+ Ion'''==
===='''Basis Set'''====
B3LYP/6-31G(d.p.)

==='''summary'''===
[[File:P_ion_pic.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000126 0.001800 YES
RMS Displacement 0.000050 0.001200 YES

==='''low frequency'''===
Low frequencies --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789
Low frequencies --- 161.5279 195.9707 195.9707

==='''frequency link'''===
Frequency file: [[Media:P_IONS_FREQ.LOG]]
==='''Jmol IMAGE'''===
<jmol><jmolApplet>
<title>[P(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>P_IONS_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''Charge Distribution'''===

[[File:Charge_distribution_n.PNG|thumb|charge distribution of [N(CH3)4]+]]

[[File:Cd_p.PNG|thumb|The charge distribution of [P(CH3)4]+]]

File:Cd p.PNG

2019-05-23T17:31:26Z

Lj4717:

Rep:Mod:LJ4717 INORGANIC

2019-05-23T17:31:03Z

Lj4717: /* Charge Distribution */

== '''BH3 Molecule''' ==

==='''Basis Set'''===

B3LYP/6-31G(d,p)
==='''item'''===

Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000017 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''low frequency table'''===
Low frequencies --- -11.7227 -11.7149 -6.6070 0.0002 0.0278 0.4278
Low frequencies --- 1162.9743 1213.1388 1213.1390

===='''Frequency Link'''====

Frequency file: [[Media:BH3S_L_FRQ.LOG]]

==='''summary'''===
[[File:BH3S_LJ.PNG]]

==='''Jmol 3D Model'''===

<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>YOURNAME_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''6 vibrations'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92.6
|A2
|yes
|out-of-plane bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126.3
|E
|yes
|asymmetric stretch
|-
|2716
|126.3
|E
|yes
|symmetric stretch
|}
==='''spectrum'''===
[[File:Spec_lj.PNG]]
===='''Questions'''====

Question:In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.

Answer:As can be seen on the spectrum, there are only 3 peaks although there are 6 vibration modes in total. Bending mode 2 and 3 are degenerated as stretching mode 5 and 6 are degenerated,which corresponds to 2 peaks on spectrum. However, mode 4 is not IR active because there is no dipole moment. The vibration mode 1 corresponds to another peak, therefore, only 3 peaks shown in the spectrum.

==='''MO diagram'''===

[[File:LJ_BH3_MO.PNG]]

Reference: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf

===='''Questions'''====

Question:Are there any significant differences between the real and LCAO MOs? What does this say about the accuracy and usefulness of qualitative MO theory?

Answer:LCAO MOs represents the time-averaged electron distribution around an molecule but it is dynamic in reality.The LCAO MOs theory is consistent with the occupied and non-bonding MOs but not for unoccupied MOs.

== '''NH3 Molecule''' ==
==='''Basis Set'''===

B3LYP/6-31G(d,p)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''summary table'''===
[[File:Summary_nh3.PNG]]
==='''Low Frequencies Table'''===
Low frequencies --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009
Low frequencies --- 789.8268 1652.9579 1652.9579

==='''jmol diagram'''===

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3_FRE_LJ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====
Frequency file: [[Media:NH3_FRE_LJ.LOG]]

== '''NH3BH3 Molecule''' ==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''summary table'''===
[[File:Summary_bh3nh3.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000122 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000540 0.001800 YES
RMS Displacement 0.000297 0.001200 YES

==='''low frequency'''===

Low frequencies --- -0.0614 -0.0457 -0.0065 21.6948 21.7007 40.6047
Low frequencies --- 266.0399 632.3710 640.1443

==='''jmol image'''===
<jmol><jmolApplet>
<title>NH3BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3BH3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Frequency Link'''===

Frequency file: [[Media:NH3BH3_FREQ_lj.LOG]]

=='''Association energy'''==
E(NH3)=-56.55776873 a.u.

E(BH3)=-26.61532362 a.u.

E(NH3BH3)=-83.22468891 a.u.

ΔE= E(NH3BH3)-[E(NH3)+E(BH3)]
= -83.22468891-(-56.55776873-26.61532362) a.u.
= -0.05159656 a.u.
= -0.05159656*2625.5 kJ/mol
= -135.46676828 kJ/mol

===='''Question'''====

Question:Based on your energy calculation is the B-N dative bond weak, medium or strong? What comparison have you made to come to this conclusion?

Answer:B-N covalent bond energy is 389 KJ/mol,which is much greater than our calculated value(135KJ/mol).That means the B-N dative bond is weaker than B-N covalent bond.

=='''NI3 Molecule'''==
==='''summary table'''===
[[File:Summary_ni3_lj.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001108 0.001800 YES
RMS Displacement 0.000520 0.001200 YES

==='''low frequency'''===
Low frequencies --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731
Low frequencies --- 101.3565 101.3572 148.4310
===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Jmol image'''===
<jmol><jmolApplet>
<title>NI3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NI3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Questions'''===
Q: What is your optimised N-I distance?

=='''mini project:[N(CH3)4]+ Ion'''==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000027 0.000300 YES
Maximum Displacement 0.000151 0.001800 YES
RMS Displacement 0.000067 0.001200 YES

==='''summary'''===
[[File:Redo_ion.PNG]]

==='''low frequency'''===
Low frequencies --- -0.0011 -0.0009 -0.0008 22.7128 22.7128 22.7128
Low frequencies --- 190.7452 294.0628 294.0628

===='''Jmol image'''====
<jmol><jmolApplet>
<title>[N(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>LIQUID_ION1_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''frequency link'''===
Frequency file: [[Media:LIQUID_ION1_FREQ.LOG]]

=='''mini project:[P(CH3)4]+ Ion'''==
===='''Basis Set'''====
B3LYP/6-31G(d.p.)

==='''summary'''===
[[File:P_ion_pic.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000126 0.001800 YES
RMS Displacement 0.000050 0.001200 YES

==='''low frequency'''===
Low frequencies --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789
Low frequencies --- 161.5279 195.9707 195.9707

==='''frequency link'''===
Frequency file: [[Media:P_IONS_FREQ.LOG]]
==='''Jmol IMAGE'''===
<jmol><jmolApplet>
<title>[P(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>P_IONS_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''Charge Distribution'''===

[[File:Charge_distribution_n.PNG|thumb|charge distribution of [N(CH3)4]+]]

[[File:Charge_Distribution_of_P.PNG|thumb|The charge distribution of [P(CH3)4]+]]

File:Charge distribution n.PNG

2019-05-23T17:30:28Z

Lj4717:

Rep:Mod:LJ4717 INORGANIC

2019-05-23T17:29:54Z

Lj4717:

== '''BH3 Molecule''' ==

==='''Basis Set'''===

B3LYP/6-31G(d,p)
==='''item'''===

Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000017 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''low frequency table'''===
Low frequencies --- -11.7227 -11.7149 -6.6070 0.0002 0.0278 0.4278
Low frequencies --- 1162.9743 1213.1388 1213.1390

===='''Frequency Link'''====

Frequency file: [[Media:BH3S_L_FRQ.LOG]]

==='''summary'''===
[[File:BH3S_LJ.PNG]]

==='''Jmol 3D Model'''===

<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>YOURNAME_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''6 vibrations'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92.6
|A2
|yes
|out-of-plane bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126.3
|E
|yes
|asymmetric stretch
|-
|2716
|126.3
|E
|yes
|symmetric stretch
|}
==='''spectrum'''===
[[File:Spec_lj.PNG]]
===='''Questions'''====

Question:In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.

Answer:As can be seen on the spectrum, there are only 3 peaks although there are 6 vibration modes in total. Bending mode 2 and 3 are degenerated as stretching mode 5 and 6 are degenerated,which corresponds to 2 peaks on spectrum. However, mode 4 is not IR active because there is no dipole moment. The vibration mode 1 corresponds to another peak, therefore, only 3 peaks shown in the spectrum.

==='''MO diagram'''===

[[File:LJ_BH3_MO.PNG]]

Reference: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf

===='''Questions'''====

Question:Are there any significant differences between the real and LCAO MOs? What does this say about the accuracy and usefulness of qualitative MO theory?

Answer:LCAO MOs represents the time-averaged electron distribution around an molecule but it is dynamic in reality.The LCAO MOs theory is consistent with the occupied and non-bonding MOs but not for unoccupied MOs.

== '''NH3 Molecule''' ==
==='''Basis Set'''===

B3LYP/6-31G(d,p)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''summary table'''===
[[File:Summary_nh3.PNG]]
==='''Low Frequencies Table'''===
Low frequencies --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009
Low frequencies --- 789.8268 1652.9579 1652.9579

==='''jmol diagram'''===

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3_FRE_LJ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====
Frequency file: [[Media:NH3_FRE_LJ.LOG]]

== '''NH3BH3 Molecule''' ==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''summary table'''===
[[File:Summary_bh3nh3.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000122 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000540 0.001800 YES
RMS Displacement 0.000297 0.001200 YES

==='''low frequency'''===

Low frequencies --- -0.0614 -0.0457 -0.0065 21.6948 21.7007 40.6047
Low frequencies --- 266.0399 632.3710 640.1443

==='''jmol image'''===
<jmol><jmolApplet>
<title>NH3BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3BH3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Frequency Link'''===

Frequency file: [[Media:NH3BH3_FREQ_lj.LOG]]

=='''Association energy'''==
E(NH3)=-56.55776873 a.u.

E(BH3)=-26.61532362 a.u.

E(NH3BH3)=-83.22468891 a.u.

ΔE= E(NH3BH3)-[E(NH3)+E(BH3)]
= -83.22468891-(-56.55776873-26.61532362) a.u.
= -0.05159656 a.u.
= -0.05159656*2625.5 kJ/mol
= -135.46676828 kJ/mol

===='''Question'''====

Question:Based on your energy calculation is the B-N dative bond weak, medium or strong? What comparison have you made to come to this conclusion?

Answer:B-N covalent bond energy is 389 KJ/mol,which is much greater than our calculated value(135KJ/mol).That means the B-N dative bond is weaker than B-N covalent bond.

=='''NI3 Molecule'''==
==='''summary table'''===
[[File:Summary_ni3_lj.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001108 0.001800 YES
RMS Displacement 0.000520 0.001200 YES

==='''low frequency'''===
Low frequencies --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731
Low frequencies --- 101.3565 101.3572 148.4310
===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Jmol image'''===
<jmol><jmolApplet>
<title>NI3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NI3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Questions'''===
Q: What is your optimised N-I distance?

=='''mini project:[N(CH3)4]+ Ion'''==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000027 0.000300 YES
Maximum Displacement 0.000151 0.001800 YES
RMS Displacement 0.000067 0.001200 YES

==='''summary'''===
[[File:Redo_ion.PNG]]

==='''low frequency'''===
Low frequencies --- -0.0011 -0.0009 -0.0008 22.7128 22.7128 22.7128
Low frequencies --- 190.7452 294.0628 294.0628

===='''Jmol image'''====
<jmol><jmolApplet>
<title>[N(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>LIQUID_ION1_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''frequency link'''===
Frequency file: [[Media:LIQUID_ION1_FREQ.LOG]]

=='''mini project:[P(CH3)4]+ Ion'''==
===='''Basis Set'''====
B3LYP/6-31G(d.p.)

==='''summary'''===
[[File:P_ion_pic.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000126 0.001800 YES
RMS Displacement 0.000050 0.001200 YES

==='''low frequency'''===
Low frequencies --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789
Low frequencies --- 161.5279 195.9707 195.9707

==='''frequency link'''===
Frequency file: [[Media:P_IONS_FREQ.LOG]]
==='''Jmol IMAGE'''===
<jmol><jmolApplet>
<title>[P(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>P_IONS_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''Charge Distribution'''===

[[File:Charge_Distribution_of_n.PNG|thumb|The charge distribution of [N(CH3)4]+]]

[[File:Charge_Distribution_of_P.PNG|thumb|The charge distribution of [P(CH3)4]+]]

Rep:Mod:LJ4717 INORGANIC

2019-05-23T16:18:11Z

Lj4717: /* mini project:[N(CH3)4]+ Ion */

== '''BH3 Molecule''' ==

==='''Basis Set'''===

B3LYP/6-31G(d,p)
==='''item'''===

Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000017 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''low frequency table'''===
Low frequencies --- -11.7227 -11.7149 -6.6070 0.0002 0.0278 0.4278
Low frequencies --- 1162.9743 1213.1388 1213.1390

===='''Frequency Link'''====

Frequency file: [[Media:BH3S_L_FRQ.LOG]]

==='''summary'''===
[[File:BH3S_LJ.PNG]]

==='''Jmol 3D Model'''===

<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>YOURNAME_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''6 vibrations'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92.6
|A2
|yes
|out-of-plane bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126.3
|E
|yes
|asymmetric stretch
|-
|2716
|126.3
|E
|yes
|symmetric stretch
|}
==='''spectrum'''===
[[File:Spec_lj.PNG]]
===='''Questions'''====

Question:In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.

Answer:As can be seen on the spectrum, there are only 3 peaks although there are 6 vibration modes in total. Bending mode 2 and 3 are degenerated as stretching mode 5 and 6 are degenerated,which corresponds to 2 peaks on spectrum. However, mode 4 is not IR active because there is no dipole moment. The vibration mode 1 corresponds to another peak, therefore, only 3 peaks shown in the spectrum.

==='''MO diagram'''===

[[File:LJ_BH3_MO.PNG]]

Reference: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf

===='''Questions'''====

Question:Are there any significant differences between the real and LCAO MOs? What does this say about the accuracy and usefulness of qualitative MO theory?

Answer:LCAO MOs represents the time-averaged electron distribution around an molecule but it is dynamic in reality.The LCAO MOs theory is consistent with the occupied and non-bonding MOs but not for unoccupied MOs.

== '''NH3 Molecule''' ==
==='''Basis Set'''===

B3LYP/6-31G(d,p)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''summary table'''===
[[File:Summary_nh3.PNG]]
==='''Low Frequencies Table'''===
Low frequencies --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009
Low frequencies --- 789.8268 1652.9579 1652.9579

==='''jmol diagram'''===

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3_FRE_LJ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====
Frequency file: [[Media:NH3_FRE_LJ.LOG]]

== '''NH3BH3 Molecule''' ==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''summary table'''===
[[File:Summary_bh3nh3.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000122 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000540 0.001800 YES
RMS Displacement 0.000297 0.001200 YES

==='''low frequency'''===

Low frequencies --- -0.0614 -0.0457 -0.0065 21.6948 21.7007 40.6047
Low frequencies --- 266.0399 632.3710 640.1443

==='''jmol image'''===
<jmol><jmolApplet>
<title>NH3BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3BH3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Frequency Link'''===

Frequency file: [[Media:NH3BH3_FREQ_lj.LOG]]

=='''Association energy'''==
E(NH3)=-56.55776873 a.u.

E(BH3)=-26.61532362 a.u.

E(NH3BH3)=-83.22468891 a.u.

ΔE= E(NH3BH3)-[E(NH3)+E(BH3)]
= -83.22468891-(-56.55776873-26.61532362) a.u.
= -0.05159656 a.u.
= -0.05159656*2625.5 kJ/mol
= -135.46676828 kJ/mol

===='''Question'''====

Question:Based on your energy calculation is the B-N dative bond weak, medium or strong? What comparison have you made to come to this conclusion?

Answer:B-N covalent bond energy is 389 KJ/mol,which is much greater than our calculated value(135KJ/mol).That means the B-N dative bond is weaker than B-N covalent bond.

=='''NI3 Molecule'''==
==='''summary table'''===
[[File:Summary_ni3_lj.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001108 0.001800 YES
RMS Displacement 0.000520 0.001200 YES

==='''low frequency'''===
Low frequencies --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731
Low frequencies --- 101.3565 101.3572 148.4310
===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Jmol image'''===
<jmol><jmolApplet>
<title>NI3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NI3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Questions'''===
Q: What is your optimised N-I distance?

=='''mini project:[N(CH3)4]+ Ion'''==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000027 0.000300 YES
Maximum Displacement 0.000151 0.001800 YES
RMS Displacement 0.000067 0.001200 YES

==='''summary'''===
[[File:Redo_ion.PNG]]

==='''low frequency'''===
Low frequencies --- -0.0011 -0.0009 -0.0008 22.7128 22.7128 22.7128
Low frequencies --- 190.7452 294.0628 294.0628

===='''Jmol image'''====
<jmol><jmolApplet>
<title>[N(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>LIQUID_ION1_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''frequency link'''===
Frequency file: [[Media:LIQUID_ION1_FREQ.LOG]]

=='''mini project:[P(CH3)4]+ Ion'''==
===='''Basis Set'''====
B3LYP/6-31G(d.p.)

==='''summary'''===
[[File:P_ion_pic.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000126 0.001800 YES
RMS Displacement 0.000050 0.001200 YES

==='''low frequency'''===
Low frequencies --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789
Low frequencies --- 161.5279 195.9707 195.9707

==='''frequency link'''===
Frequency file: [[Media:P_IONS_FREQ.LOG]]
==='''Jmol IMAGE'''===
<jmol><jmolApplet>
<title>[P(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>P_IONS_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

File:LIQUID ION1 FREQ.LOG

2019-05-23T16:17:49Z

Lj4717:

Rep:Mod:LJ4717 INORGANIC

2019-05-23T16:16:48Z

Lj4717: /* low frequency */

== '''BH3 Molecule''' ==

==='''Basis Set'''===

B3LYP/6-31G(d,p)
==='''item'''===

Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000017 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''low frequency table'''===
Low frequencies --- -11.7227 -11.7149 -6.6070 0.0002 0.0278 0.4278
Low frequencies --- 1162.9743 1213.1388 1213.1390

===='''Frequency Link'''====

Frequency file: [[Media:BH3S_L_FRQ.LOG]]

==='''summary'''===
[[File:BH3S_LJ.PNG]]

==='''Jmol 3D Model'''===

<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>YOURNAME_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''6 vibrations'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92.6
|A2
|yes
|out-of-plane bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126.3
|E
|yes
|asymmetric stretch
|-
|2716
|126.3
|E
|yes
|symmetric stretch
|}
==='''spectrum'''===
[[File:Spec_lj.PNG]]
===='''Questions'''====

Question:In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.

Answer:As can be seen on the spectrum, there are only 3 peaks although there are 6 vibration modes in total. Bending mode 2 and 3 are degenerated as stretching mode 5 and 6 are degenerated,which corresponds to 2 peaks on spectrum. However, mode 4 is not IR active because there is no dipole moment. The vibration mode 1 corresponds to another peak, therefore, only 3 peaks shown in the spectrum.

==='''MO diagram'''===

[[File:LJ_BH3_MO.PNG]]

Reference: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf

===='''Questions'''====

Question:Are there any significant differences between the real and LCAO MOs? What does this say about the accuracy and usefulness of qualitative MO theory?

Answer:LCAO MOs represents the time-averaged electron distribution around an molecule but it is dynamic in reality.The LCAO MOs theory is consistent with the occupied and non-bonding MOs but not for unoccupied MOs.

== '''NH3 Molecule''' ==
==='''Basis Set'''===

B3LYP/6-31G(d,p)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''summary table'''===
[[File:Summary_nh3.PNG]]
==='''Low Frequencies Table'''===
Low frequencies --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009
Low frequencies --- 789.8268 1652.9579 1652.9579

==='''jmol diagram'''===

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3_FRE_LJ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====
Frequency file: [[Media:NH3_FRE_LJ.LOG]]

== '''NH3BH3 Molecule''' ==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''summary table'''===
[[File:Summary_bh3nh3.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000122 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000540 0.001800 YES
RMS Displacement 0.000297 0.001200 YES

==='''low frequency'''===

Low frequencies --- -0.0614 -0.0457 -0.0065 21.6948 21.7007 40.6047
Low frequencies --- 266.0399 632.3710 640.1443

==='''jmol image'''===
<jmol><jmolApplet>
<title>NH3BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3BH3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Frequency Link'''===

Frequency file: [[Media:NH3BH3_FREQ_lj.LOG]]

=='''Association energy'''==
E(NH3)=-56.55776873 a.u.

E(BH3)=-26.61532362 a.u.

E(NH3BH3)=-83.22468891 a.u.

ΔE= E(NH3BH3)-[E(NH3)+E(BH3)]
= -83.22468891-(-56.55776873-26.61532362) a.u.
= -0.05159656 a.u.
= -0.05159656*2625.5 kJ/mol
= -135.46676828 kJ/mol

===='''Question'''====

Question:Based on your energy calculation is the B-N dative bond weak, medium or strong? What comparison have you made to come to this conclusion?

Answer:B-N covalent bond energy is 389 KJ/mol,which is much greater than our calculated value(135KJ/mol).That means the B-N dative bond is weaker than B-N covalent bond.

=='''NI3 Molecule'''==
==='''summary table'''===
[[File:Summary_ni3_lj.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001108 0.001800 YES
RMS Displacement 0.000520 0.001200 YES

==='''low frequency'''===
Low frequencies --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731
Low frequencies --- 101.3565 101.3572 148.4310
===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Jmol image'''===
<jmol><jmolApplet>
<title>NI3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NI3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Questions'''===
Q: What is your optimised N-I distance?

=='''mini project:[N(CH3)4]+ Ion'''==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000027 0.000300 YES
Maximum Displacement 0.000151 0.001800 YES
RMS Displacement 0.000067 0.001200 YES

==='''summary'''===
[[File:Redo_ion.PNG]]

==='''low frequency'''===
Low frequencies --- -0.0011 -0.0009 -0.0008 22.7128 22.7128 22.7128
Low frequencies --- 190.7452 294.0628 294.0628

===='''Jmol image'''====
<jmol><jmolApplet>
<title>[N(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>FREQ_MINI1.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''frequency link'''===
Frequency file: [[Media:FREQ_MINI1.LOG]]

=='''mini project:[P(CH3)4]+ Ion'''==
===='''Basis Set'''====
B3LYP/6-31G(d.p.)

==='''summary'''===
[[File:P_ion_pic.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000126 0.001800 YES
RMS Displacement 0.000050 0.001200 YES

==='''low frequency'''===
Low frequencies --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789
Low frequencies --- 161.5279 195.9707 195.9707

==='''frequency link'''===
Frequency file: [[Media:P_IONS_FREQ.LOG]]
==='''Jmol IMAGE'''===
<jmol><jmolApplet>
<title>[P(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>P_IONS_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

Rep:Mod:LJ4717 INORGANIC

2019-05-23T16:12:32Z

Lj4717: /* item */

== '''BH3 Molecule''' ==

==='''Basis Set'''===

B3LYP/6-31G(d,p)
==='''item'''===

Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000017 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''low frequency table'''===
Low frequencies --- -11.7227 -11.7149 -6.6070 0.0002 0.0278 0.4278
Low frequencies --- 1162.9743 1213.1388 1213.1390

===='''Frequency Link'''====

Frequency file: [[Media:BH3S_L_FRQ.LOG]]

==='''summary'''===
[[File:BH3S_LJ.PNG]]

==='''Jmol 3D Model'''===

<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>YOURNAME_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''6 vibrations'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92.6
|A2
|yes
|out-of-plane bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126.3
|E
|yes
|asymmetric stretch
|-
|2716
|126.3
|E
|yes
|symmetric stretch
|}
==='''spectrum'''===
[[File:Spec_lj.PNG]]
===='''Questions'''====

Question:In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.

Answer:As can be seen on the spectrum, there are only 3 peaks although there are 6 vibration modes in total. Bending mode 2 and 3 are degenerated as stretching mode 5 and 6 are degenerated,which corresponds to 2 peaks on spectrum. However, mode 4 is not IR active because there is no dipole moment. The vibration mode 1 corresponds to another peak, therefore, only 3 peaks shown in the spectrum.

==='''MO diagram'''===

[[File:LJ_BH3_MO.PNG]]

Reference: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf

===='''Questions'''====

Question:Are there any significant differences between the real and LCAO MOs? What does this say about the accuracy and usefulness of qualitative MO theory?

Answer:LCAO MOs represents the time-averaged electron distribution around an molecule but it is dynamic in reality.The LCAO MOs theory is consistent with the occupied and non-bonding MOs but not for unoccupied MOs.

== '''NH3 Molecule''' ==
==='''Basis Set'''===

B3LYP/6-31G(d,p)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''summary table'''===
[[File:Summary_nh3.PNG]]
==='''Low Frequencies Table'''===
Low frequencies --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009
Low frequencies --- 789.8268 1652.9579 1652.9579

==='''jmol diagram'''===

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3_FRE_LJ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====
Frequency file: [[Media:NH3_FRE_LJ.LOG]]

== '''NH3BH3 Molecule''' ==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''summary table'''===
[[File:Summary_bh3nh3.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000122 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000540 0.001800 YES
RMS Displacement 0.000297 0.001200 YES

==='''low frequency'''===

Low frequencies --- -0.0614 -0.0457 -0.0065 21.6948 21.7007 40.6047
Low frequencies --- 266.0399 632.3710 640.1443

==='''jmol image'''===
<jmol><jmolApplet>
<title>NH3BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3BH3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Frequency Link'''===

Frequency file: [[Media:NH3BH3_FREQ_lj.LOG]]

=='''Association energy'''==
E(NH3)=-56.55776873 a.u.

E(BH3)=-26.61532362 a.u.

E(NH3BH3)=-83.22468891 a.u.

ΔE= E(NH3BH3)-[E(NH3)+E(BH3)]
= -83.22468891-(-56.55776873-26.61532362) a.u.
= -0.05159656 a.u.
= -0.05159656*2625.5 kJ/mol
= -135.46676828 kJ/mol

===='''Question'''====

Question:Based on your energy calculation is the B-N dative bond weak, medium or strong? What comparison have you made to come to this conclusion?

Answer:B-N covalent bond energy is 389 KJ/mol,which is much greater than our calculated value(135KJ/mol).That means the B-N dative bond is weaker than B-N covalent bond.

=='''NI3 Molecule'''==
==='''summary table'''===
[[File:Summary_ni3_lj.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001108 0.001800 YES
RMS Displacement 0.000520 0.001200 YES

==='''low frequency'''===
Low frequencies --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731
Low frequencies --- 101.3565 101.3572 148.4310
===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Jmol image'''===
<jmol><jmolApplet>
<title>NI3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NI3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Questions'''===
Q: What is your optimised N-I distance?

=='''mini project:[N(CH3)4]+ Ion'''==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000027 0.000300 YES
Maximum Displacement 0.000151 0.001800 YES
RMS Displacement 0.000067 0.001200 YES

==='''summary'''===
[[File:Redo_ion.PNG]]

==='''low frequency'''===
Low frequencies --- 0.0005 0.0008 0.0009 21.9815 21.9815 21.9815
Low frequencies --- 189.2090 293.0750 293.0750
===='''Jmol image'''====
<jmol><jmolApplet>
<title>[N(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>FREQ_MINI1.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''frequency link'''===
Frequency file: [[Media:FREQ_MINI1.LOG]]

=='''mini project:[P(CH3)4]+ Ion'''==
===='''Basis Set'''====
B3LYP/6-31G(d.p.)

==='''summary'''===
[[File:P_ion_pic.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000126 0.001800 YES
RMS Displacement 0.000050 0.001200 YES

==='''low frequency'''===
Low frequencies --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789
Low frequencies --- 161.5279 195.9707 195.9707

==='''frequency link'''===
Frequency file: [[Media:P_IONS_FREQ.LOG]]
==='''Jmol IMAGE'''===
<jmol><jmolApplet>
<title>[P(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>P_IONS_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

Rep:Mod:LJ4717 INORGANIC

2019-05-23T16:11:38Z

Lj4717: /* summary */

== '''BH3 Molecule''' ==

==='''Basis Set'''===

B3LYP/6-31G(d,p)
==='''item'''===

Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000017 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''low frequency table'''===
Low frequencies --- -11.7227 -11.7149 -6.6070 0.0002 0.0278 0.4278
Low frequencies --- 1162.9743 1213.1388 1213.1390

===='''Frequency Link'''====

Frequency file: [[Media:BH3S_L_FRQ.LOG]]

==='''summary'''===
[[File:BH3S_LJ.PNG]]

==='''Jmol 3D Model'''===

<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>YOURNAME_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''6 vibrations'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92.6
|A2
|yes
|out-of-plane bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126.3
|E
|yes
|asymmetric stretch
|-
|2716
|126.3
|E
|yes
|symmetric stretch
|}
==='''spectrum'''===
[[File:Spec_lj.PNG]]
===='''Questions'''====

Question:In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.

Answer:As can be seen on the spectrum, there are only 3 peaks although there are 6 vibration modes in total. Bending mode 2 and 3 are degenerated as stretching mode 5 and 6 are degenerated,which corresponds to 2 peaks on spectrum. However, mode 4 is not IR active because there is no dipole moment. The vibration mode 1 corresponds to another peak, therefore, only 3 peaks shown in the spectrum.

==='''MO diagram'''===

[[File:LJ_BH3_MO.PNG]]

Reference: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf

===='''Questions'''====

Question:Are there any significant differences between the real and LCAO MOs? What does this say about the accuracy and usefulness of qualitative MO theory?

Answer:LCAO MOs represents the time-averaged electron distribution around an molecule but it is dynamic in reality.The LCAO MOs theory is consistent with the occupied and non-bonding MOs but not for unoccupied MOs.

== '''NH3 Molecule''' ==
==='''Basis Set'''===

B3LYP/6-31G(d,p)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''summary table'''===
[[File:Summary_nh3.PNG]]
==='''Low Frequencies Table'''===
Low frequencies --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009
Low frequencies --- 789.8268 1652.9579 1652.9579

==='''jmol diagram'''===

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3_FRE_LJ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====
Frequency file: [[Media:NH3_FRE_LJ.LOG]]

== '''NH3BH3 Molecule''' ==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''summary table'''===
[[File:Summary_bh3nh3.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000122 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000540 0.001800 YES
RMS Displacement 0.000297 0.001200 YES

==='''low frequency'''===

Low frequencies --- -0.0614 -0.0457 -0.0065 21.6948 21.7007 40.6047
Low frequencies --- 266.0399 632.3710 640.1443

==='''jmol image'''===
<jmol><jmolApplet>
<title>NH3BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3BH3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Frequency Link'''===

Frequency file: [[Media:NH3BH3_FREQ_lj.LOG]]

=='''Association energy'''==
E(NH3)=-56.55776873 a.u.

E(BH3)=-26.61532362 a.u.

E(NH3BH3)=-83.22468891 a.u.

ΔE= E(NH3BH3)-[E(NH3)+E(BH3)]
= -83.22468891-(-56.55776873-26.61532362) a.u.
= -0.05159656 a.u.
= -0.05159656*2625.5 kJ/mol
= -135.46676828 kJ/mol

===='''Question'''====

Question:Based on your energy calculation is the B-N dative bond weak, medium or strong? What comparison have you made to come to this conclusion?

Answer:B-N covalent bond energy is 389 KJ/mol,which is much greater than our calculated value(135KJ/mol).That means the B-N dative bond is weaker than B-N covalent bond.

=='''NI3 Molecule'''==
==='''summary table'''===
[[File:Summary_ni3_lj.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001108 0.001800 YES
RMS Displacement 0.000520 0.001200 YES

==='''low frequency'''===
Low frequencies --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731
Low frequencies --- 101.3565 101.3572 148.4310
===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Jmol image'''===
<jmol><jmolApplet>
<title>NI3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NI3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Questions'''===
Q: What is your optimised N-I distance?

=='''mini project:[N(CH3)4]+ Ion'''==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000021 0.000450 YES
RMS Force 0.000008 0.000300 YES
Maximum Displacement 0.000061 0.001800 YES
RMS Displacement 0.000023 0.001200 YES

==='''summary'''===
[[File:Redo_ion.PNG]]

==='''low frequency'''===
Low frequencies --- 0.0005 0.0008 0.0009 21.9815 21.9815 21.9815
Low frequencies --- 189.2090 293.0750 293.0750
===='''Jmol image'''====
<jmol><jmolApplet>
<title>[N(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>FREQ_MINI1.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''frequency link'''===
Frequency file: [[Media:FREQ_MINI1.LOG]]

=='''mini project:[P(CH3)4]+ Ion'''==
===='''Basis Set'''====
B3LYP/6-31G(d.p.)

==='''summary'''===
[[File:P_ion_pic.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000126 0.001800 YES
RMS Displacement 0.000050 0.001200 YES

==='''low frequency'''===
Low frequencies --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789
Low frequencies --- 161.5279 195.9707 195.9707

==='''frequency link'''===
Frequency file: [[Media:P_IONS_FREQ.LOG]]
==='''Jmol IMAGE'''===
<jmol><jmolApplet>
<title>[P(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>P_IONS_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

File:Redo ion.PNG

2019-05-23T16:11:25Z

Lj4717:

Rep:Mod:LJ4717 INORGANIC

2019-05-23T15:59:58Z

Lj4717: /* frequency link */

== '''BH3 Molecule''' ==

==='''Basis Set'''===

B3LYP/6-31G(d,p)
==='''item'''===

Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000017 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''low frequency table'''===
Low frequencies --- -11.7227 -11.7149 -6.6070 0.0002 0.0278 0.4278
Low frequencies --- 1162.9743 1213.1388 1213.1390

===='''Frequency Link'''====

Frequency file: [[Media:BH3S_L_FRQ.LOG]]

==='''summary'''===
[[File:BH3S_LJ.PNG]]

==='''Jmol 3D Model'''===

<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>YOURNAME_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''6 vibrations'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92.6
|A2
|yes
|out-of-plane bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126.3
|E
|yes
|asymmetric stretch
|-
|2716
|126.3
|E
|yes
|symmetric stretch
|}
==='''spectrum'''===
[[File:Spec_lj.PNG]]
===='''Questions'''====

Question:In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.

Answer:As can be seen on the spectrum, there are only 3 peaks although there are 6 vibration modes in total. Bending mode 2 and 3 are degenerated as stretching mode 5 and 6 are degenerated,which corresponds to 2 peaks on spectrum. However, mode 4 is not IR active because there is no dipole moment. The vibration mode 1 corresponds to another peak, therefore, only 3 peaks shown in the spectrum.

==='''MO diagram'''===

[[File:LJ_BH3_MO.PNG]]

Reference: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf

===='''Questions'''====

Question:Are there any significant differences between the real and LCAO MOs? What does this say about the accuracy and usefulness of qualitative MO theory?

Answer:LCAO MOs represents the time-averaged electron distribution around an molecule but it is dynamic in reality.The LCAO MOs theory is consistent with the occupied and non-bonding MOs but not for unoccupied MOs.

== '''NH3 Molecule''' ==
==='''Basis Set'''===

B3LYP/6-31G(d,p)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''summary table'''===
[[File:Summary_nh3.PNG]]
==='''Low Frequencies Table'''===
Low frequencies --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009
Low frequencies --- 789.8268 1652.9579 1652.9579

==='''jmol diagram'''===

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3_FRE_LJ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====
Frequency file: [[Media:NH3_FRE_LJ.LOG]]

== '''NH3BH3 Molecule''' ==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''summary table'''===
[[File:Summary_bh3nh3.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000122 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000540 0.001800 YES
RMS Displacement 0.000297 0.001200 YES

==='''low frequency'''===

Low frequencies --- -0.0614 -0.0457 -0.0065 21.6948 21.7007 40.6047
Low frequencies --- 266.0399 632.3710 640.1443

==='''jmol image'''===
<jmol><jmolApplet>
<title>NH3BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3BH3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Frequency Link'''===

Frequency file: [[Media:NH3BH3_FREQ_lj.LOG]]

=='''Association energy'''==
E(NH3)=-56.55776873 a.u.

E(BH3)=-26.61532362 a.u.

E(NH3BH3)=-83.22468891 a.u.

ΔE= E(NH3BH3)-[E(NH3)+E(BH3)]
= -83.22468891-(-56.55776873-26.61532362) a.u.
= -0.05159656 a.u.
= -0.05159656*2625.5 kJ/mol
= -135.46676828 kJ/mol

===='''Question'''====

Question:Based on your energy calculation is the B-N dative bond weak, medium or strong? What comparison have you made to come to this conclusion?

Answer:B-N covalent bond energy is 389 KJ/mol,which is much greater than our calculated value(135KJ/mol).That means the B-N dative bond is weaker than B-N covalent bond.

=='''NI3 Molecule'''==
==='''summary table'''===
[[File:Summary_ni3_lj.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001108 0.001800 YES
RMS Displacement 0.000520 0.001200 YES

==='''low frequency'''===
Low frequencies --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731
Low frequencies --- 101.3565 101.3572 148.4310
===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Jmol image'''===
<jmol><jmolApplet>
<title>NI3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NI3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Questions'''===
Q: What is your optimised N-I distance?

=='''mini project:[N(CH3)4]+ Ion'''==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000021 0.000450 YES
RMS Force 0.000008 0.000300 YES
Maximum Displacement 0.000061 0.001800 YES
RMS Displacement 0.000023 0.001200 YES

==='''summary'''===
[[File:First_ion_lj.PNG]]

==='''low frequency'''===
Low frequencies --- 0.0005 0.0008 0.0009 21.9815 21.9815 21.9815
Low frequencies --- 189.2090 293.0750 293.0750
===='''Jmol image'''====
<jmol><jmolApplet>
<title>[N(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>FREQ_MINI1.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''frequency link'''===
Frequency file: [[Media:FREQ_MINI1.LOG]]

=='''mini project:[P(CH3)4]+ Ion'''==
===='''Basis Set'''====
B3LYP/6-31G(d.p.)

==='''summary'''===
[[File:P_ion_pic.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000126 0.001800 YES
RMS Displacement 0.000050 0.001200 YES

==='''low frequency'''===
Low frequencies --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789
Low frequencies --- 161.5279 195.9707 195.9707

==='''frequency link'''===
Frequency file: [[Media:P_IONS_FREQ.LOG]]
==='''Jmol IMAGE'''===
<jmol><jmolApplet>
<title>[P(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>P_IONS_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

Rep:Mod:LJ4717 INORGANIC

2019-05-23T15:42:50Z

Lj4717: /* mini project:[P(CH3)4]+ Ion */

== '''BH3 Molecule''' ==

==='''Basis Set'''===

B3LYP/6-31G(d,p)
==='''item'''===

Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000017 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''low frequency table'''===
Low frequencies --- -11.7227 -11.7149 -6.6070 0.0002 0.0278 0.4278
Low frequencies --- 1162.9743 1213.1388 1213.1390

===='''Frequency Link'''====

Frequency file: [[Media:BH3S_L_FRQ.LOG]]

==='''summary'''===
[[File:BH3S_LJ.PNG]]

==='''Jmol 3D Model'''===

<jmol><jmolApplet>
<title>BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>YOURNAME_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''6 vibrations'''===
{| class="wikitable"
|+
|-
|wavenumber (cm-1 || Intensity (arbitrary units) || symmetry || IR active? || type
|-
|1163
|92.6
|A2
|yes
|out-of-plane bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|1213
|14.1
|E
|yes
|bend
|-
|2583
|0
|A1
|no
|symmetric stretch
|-
|2716
|126.3
|E
|yes
|asymmetric stretch
|-
|2716
|126.3
|E
|yes
|symmetric stretch
|}
==='''spectrum'''===
[[File:Spec_lj.PNG]]
===='''Questions'''====

Question:In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations.

Answer:As can be seen on the spectrum, there are only 3 peaks although there are 6 vibration modes in total. Bending mode 2 and 3 are degenerated as stretching mode 5 and 6 are degenerated,which corresponds to 2 peaks on spectrum. However, mode 4 is not IR active because there is no dipole moment. The vibration mode 1 corresponds to another peak, therefore, only 3 peaks shown in the spectrum.

==='''MO diagram'''===

[[File:LJ_BH3_MO.PNG]]

Reference: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf

===='''Questions'''====

Question:Are there any significant differences between the real and LCAO MOs? What does this say about the accuracy and usefulness of qualitative MO theory?

Answer:LCAO MOs represents the time-averaged electron distribution around an molecule but it is dynamic in reality.The LCAO MOs theory is consistent with the occupied and non-bonding MOs but not for unoccupied MOs.

== '''NH3 Molecule''' ==
==='''Basis Set'''===

B3LYP/6-31G(d,p)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES

==='''summary table'''===
[[File:Summary_nh3.PNG]]
==='''Low Frequencies Table'''===
Low frequencies --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009
Low frequencies --- 789.8268 1652.9579 1652.9579

==='''jmol diagram'''===

<jmol><jmolApplet>
<title>NH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3_FRE_LJ.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====
Frequency file: [[Media:NH3_FRE_LJ.LOG]]

== '''NH3BH3 Molecule''' ==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''summary table'''===
[[File:Summary_bh3nh3.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000122 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000540 0.001800 YES
RMS Displacement 0.000297 0.001200 YES

==='''low frequency'''===

Low frequencies --- -0.0614 -0.0457 -0.0065 21.6948 21.7007 40.6047
Low frequencies --- 266.0399 632.3710 640.1443

==='''jmol image'''===
<jmol><jmolApplet>
<title>NH3BH3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NH3BH3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

==='''Frequency Link'''===

Frequency file: [[Media:NH3BH3_FREQ_lj.LOG]]

=='''Association energy'''==
E(NH3)=-56.55776873 a.u.

E(BH3)=-26.61532362 a.u.

E(NH3BH3)=-83.22468891 a.u.

ΔE= E(NH3BH3)-[E(NH3)+E(BH3)]
= -83.22468891-(-56.55776873-26.61532362) a.u.
= -0.05159656 a.u.
= -0.05159656*2625.5 kJ/mol
= -135.46676828 kJ/mol

===='''Question'''====

Question:Based on your energy calculation is the B-N dative bond weak, medium or strong? What comparison have you made to come to this conclusion?

Answer:B-N covalent bond energy is 389 KJ/mol,which is much greater than our calculated value(135KJ/mol).That means the B-N dative bond is weaker than B-N covalent bond.

=='''NI3 Molecule'''==
==='''summary table'''===
[[File:Summary_ni3_lj.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000062 0.000300 YES
Maximum Displacement 0.001108 0.001800 YES
RMS Displacement 0.000520 0.001200 YES

==='''low frequency'''===
Low frequencies --- -1.7762 -1.7378 -0.7557 -0.0031 0.0322 0.0731
Low frequencies --- 101.3565 101.3572 148.4310
===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Jmol image'''===
<jmol><jmolApplet>
<title>NI3 Molecule</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>NI3_FREQ_lj.LOG</uploadedFileContents>
</jmolApplet></jmol>

===='''Frequency Link'''====

Frequency file: [[Media:NI3_FREQ_lj.LOG]]

==='''Questions'''===
Q: What is your optimised N-I distance?

=='''mini project:[N(CH3)4]+ Ion'''==
==='''Basis Set'''===
B3LYP/6-31G(d.p.)

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000021 0.000450 YES
RMS Force 0.000008 0.000300 YES
Maximum Displacement 0.000061 0.001800 YES
RMS Displacement 0.000023 0.001200 YES

==='''summary'''===
[[File:First_ion_lj.PNG]]

==='''low frequency'''===
Low frequencies --- 0.0005 0.0008 0.0009 21.9815 21.9815 21.9815
Low frequencies --- 189.2090 293.0750 293.0750
===='''Jmol image'''====
<jmol><jmolApplet>
<title>[N(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>FREQ_MINI1.LOG</uploadedFileContents>
</jmolApplet></jmol>
==='''frequency link'''===
Frequency file: [[Media:NI3_FREQ_lj.LOG]]

=='''mini project:[P(CH3)4]+ Ion'''==
===='''Basis Set'''====
B3LYP/6-31G(d.p.)

==='''summary'''===
[[File:P_ion_pic.PNG]]

==='''item'''===
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000126 0.001800 YES
RMS Displacement 0.000050 0.001200 YES

==='''low frequency'''===
Low frequencies --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789
Low frequencies --- 161.5279 195.9707 195.9707

==='''frequency link'''===
Frequency file: [[Media:P_IONS_FREQ.LOG]]
==='''Jmol IMAGE'''===
<jmol><jmolApplet>
<title>[P(CH3)4]+ Ion</title>
<color>black</color>
<size>250</size>
<uploadedFileContents>P_IONS_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>