ChemWiki - User contributions [en]

Rep:Mod:qx5117

2019-05-19T18:19:13Z

Qx5117: /* Reference */

== EX3 Section ==

=== BH3 ===

==== B3LYP/3-21G level ====

[[File:BH3 opt 321g qx5117.PNG]]

Item Value Threshold Converged?
Maximum Force 0.000217 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000900 0.001800 YES
RMS Displacement 0.000441 0.001200 YES

==== B3LYP/6-31G level ====

E = -26.61532 a.u.

[[File:BH3 opt 631g qx5117 new.PNG]]

Item Value Threshold Converged?
Maximum Force 0.000012 0.000450 YES
RMS Force 0.000008 0.000300 YES
Maximum Displacement 0.000064 0.001800 YES
RMS Displacement 0.000039 0.001200 YES

<pre>
Low frequencies --- -10.3498 -3.4492 -1.2454 -0.0054 0.4779 3.2165
Low frequencies --- 1162.9519 1213.1527 1213.1554
</pre>

<jmol><jmolApplet>
<title>BH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>BH3 OPT 631G FREQ QX5117.LOG</uploadedFileContents>
</jmolApplet></jmol>

===== frequency analysis =====

Frequency analysis log file: [[Media:BH3 OPT 631G FREQ QX5117.LOG]]

{| class="wikitable" border="1"
|+
! wavenumber (cm-1 ) !! Intensity (arbitrary units) !! symmetry !! IR active? !!
type
|-
| 1163 || 93 || A2 || yes || out-of-plane bend
|-
| 1213 || 14|| E || yes || bend
|-
| 1213 || 14 || E || yes || bend
|-
| 2582 || 0 || A1 || no || symmetric stretch
|-
| 2716|| 126 || E || yes || asymmetric stretch
|-
| 2716 || 126 || E || yes || asymmetric stretch
|}

[[File:IR BH3 qx5117.PNG]]

Q:Why are there less than six peaks in the spectrum, when there are obviously six vibrations?

Because there is a symmetric stretch at 2582 cm-1 with zero intensity, so no peak.
And there are two sets of identical vibration at 1213 and 2716 cm-1. For these four vibration, there are only two peaks observed as these are degenerate.
In total, there are only three peaks observed at 1163, 1213, 2716 cm-1.

===== MO of BH3 =====

[[File:MO NH3 qx5117.png]]<ref name="LazyDog" />
<references>
<ref name="LazyDog"> Hunt research group. 2019. Lecture_4_Tut_MO_diagram_BH3. [ONLINE] Available at: http://www.huntresearchgroup.org.uk/teaching/teaching_comp_lab_year2a/Tut_MO_diagram_BH3.pdf. [Accessed 17 May 2019]. </ref>
</references>

Q:Are there any significant differences between the real and LCAO MOs?

The LCAO can be used to predict the molecular orbitals and it shows the additive of two orbitals directly. The real MOs from optimisation shows how the orbitals look like after the orbitals are added up and mix in the LCAO. In the real MOs, the in phase part of orbitals will mix up well to become a cloud and the out of phase part will have repulsion between each other so the direction of the MOs after mixing will shift from the original position.

Q:What does this say about the accuracy and usefulness of qualitative MO theory?

The LCAO only allows us to predict the MOs by addition of the orbitals directly. It can be only used to produce a qualitative MO diagram and to compare the relative energy of different orbitals. Calculation is required to obtain the real energy of the MOs. By mixing the LCAO, we can also obtain the similar shapes of the real MOs but only in a qualitative way not the precise size of the real MOs.

===== NH3 + BH3 reaction =====

E(NH3) = -56.55777 a.u.
E(BH3) = -26.61532 a.u.
E(NH3BH3) = -83.22469 a.u.

ΔE= -0.0516 a.u. = -135 kJ/mol

=== NI3 ===
B3LYP/6-31G(d,p)LANL2DZ NI3

Summary table

[[File:NI3 qx5117 summary freq.PNG]]

Item Value Threshold Converged?
Maximum Force 0.000344 0.000450 YES
RMS Force 0.000213 0.000300 YES
Maximum Displacement 0.000831 0.001800 YES
RMS Displacement 0.000486 0.001200 YES

Frequency analysis log file: [[Media:NI3 OPT 2 FREQ 1.LOG]]

Low frequencies --- -12.6866 -12.6806 -6.4059 -0.0039 0.0190 0.0622
Low frequencies --- 101.0816 101.0824 147.4566

<jmol><jmolApplet>
<title>NI3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NI3 OPT 2 FREQ 1.LOG</uploadedFileContents>
</jmolApplet></jmol>

N-I bond distance = 2.18 Å

== mini project Section ==

=== B3LYP/6-31G level ===

==== [N(CH3)4]+ ====

[[File:NCH43 qx5117 summary.PNG]]

Item Value Threshold Converged?
Maximum Force 0.000124 0.000450 YES
RMS Force 0.000065 0.000300 YES
Maximum Displacement 0.000868 0.001800 YES
RMS Displacement 0.000440 0.001200 YES

Frequency analysis log file: [[Media:NCH4 OPT 1 FREQ 1.LOG]]

Low frequencies --- -0.0013 -0.0009 -0.0007 35.2749 35.2749 35.2749
Low frequencies --- 218.6733 317.3870 317.3870

<jmol><jmolApplet>
<title>[N(CH3)4]+ molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NCH4 OPT 1 FREQ 1.LOG</uploadedFileContents>
</jmolApplet></jmol>

N-C bond = 1.51 Å
C-H bond = 1.09 Å

==== [P(CH3)4]+ ====

[[File:PCH43 qx5117 summary.PNG]]

Item Value Threshold Converged?
Maximum Force 0.000112 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000938 0.001800 YES
RMS Displacement 0.000506 0.001200 YES

Frequency analysis log file: [[Media:PCH4 OPT 1 FREQ 3.LOG]]

Low frequencies --- -0.0023 -0.0020 -0.0014 23.0634 23.0634 23.0634
Low frequencies --- 160.4414 195.1775 195.1775

<jmol><jmolApplet>
<title>[P(CH3)4]+ molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>PCH4 OPT 1 FREQ 3.LOG</uploadedFileContents>
</jmolApplet></jmol>

P-C bond = 1.82 Å
C-H bond = 1.09 Å

=== Compare the charge distribution for these cations ===

[N(CH3)4]+ charge distribution

[[File:N charge distribut qx5117.PNG]]

[P(CH3)4]+ charge distribution

[[File:P charge distribut qx5117.PNG]]

{| class="wikitable" border="1"
|+
! Molecules !! H !! C !! N/P
|-
| [N(CH3)4]+ || 0.27 || -0.48 || -0.30
|-
| [P(CH3)4]+ || 0.30 || -1.06 || 1.67
|}

From the data above, we can notice that in [N(CH3)4]+, N and Cs carries the negative charge and the hydrogen carries the positive charge. That is due to the different electronegativity of the atoms. From the periodic table, the electronegative are in order of C > N > H. Therefore, Cs is the most negative atoms in the cation which pull the electrons toward themselves and make the Hs become positive in the cation. N is also electronegative so also carries the negative charge on it. For [P(CH3)4]+, the electronegative is in order of C > P > H. The carbon pull electrons on Hs and P making the P and Hs become positive. Because C is higher in electronegativity.

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.

=== MOs of [N(CH3)4]+ ===

[[File:NCH43 qx5117 MO1.PNG]]

[[File:NCH43 qx5117 MO2.PNG]]

[[File:NCH43 qx5117 MO3.PNG]]

2019-05-16T19:44:36Z

Qx5117: /* Compare the charge distribution for these cations */

== EX3 Section ==

=== BH3 ===

==== B3LYP/3-21G level ====

[[File:BH3 opt 321g qx5117.PNG]]

Item Value Threshold Converged?
Maximum Force 0.000217 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000900 0.001800 YES
RMS Displacement 0.000441 0.001200 YES

==== B3LYP/6-31G level ====

-26.61532 a.u.

[[File:BH3 opt 631g qx5117 new.PNG]]

Item Value Threshold Converged?
Maximum Force 0.000012 0.000450 YES
RMS Force 0.000008 0.000300 YES
Maximum Displacement 0.000064 0.001800 YES
RMS Displacement 0.000039 0.001200 YES

<pre>
Low frequencies --- -10.3498 -3.4492 -1.2454 -0.0054 0.4779 3.2165
Low frequencies --- 1162.9519 1213.1527 1213.1554
</pre>

<jmol><jmolApplet>
<title>BH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>BH3 OPT 631G FREQ QX5117.LOG</uploadedFileContents>
</jmolApplet></jmol>

===== frequency analysis =====

Frequency analysis log file: [[Media:BH3 OPT 631G FREQ QX5117.LOG]]

{| class="wikitable" border="1"
|+
! wavenumber (cm-1 ) !! Intensity (arbitrary units) !! symmetry !! IR active? !!
type
|-
| 1163 || 93 || A2 || yes || out-of-plane bend
|-
| 1213 || 14|| E || yes || bend
|-
| 1213 || 14 || E || yes || bend
|-
| 2582 || 0 || A1 || no || symmetric stretch
|-
| 2716|| 126 || E || yes || asymmetric stretch
|-
| 2716 || 126 || E || yes || asymmetric stretch
|}

[[File:IR BH3 qx5117.PNG]]

Q:Why are there less than six peaks in the spectrum, when there are obviously six vibrations?

Because there is a symmetric stretch at 2582 cm-1 with zero intensity, so no peak.
And there are two sets of identical vibration at 1213 and 2716 cm-1. For these four vibration, there are only two peaks observed as these are degenerate.
In total, there are only three peaks observed at 1163, 1213, 2716 cm-1.

===== MO of BH3 =====

[[File:MO NH3 qx5117.png]]

Q:Are there any significant differences between the real and LCAO MOs?

The LCAO can be used to predict the molecular orbitals and it shows the additive of two orbitals directly. The real MOs from optimisation shows how the orbitals look like after the orbitals are added up and mix in the LCAO. In the real MOs, the in phase part of orbitals will mix up well to become a cloud and the out of phase part will have repulsion between each other so the direction of the MOs after mixing will shift from the original position.

Q:What does this say about the accuracy and usefulness of qualitative MO theory?

The LCAO only allows us to predict the MOs by addition of the orbitals directly. It can be only used to produce a qualitative MO diagram and to compare the relative energy of different orbitals. Calculation is required to obtain the real energy of the MOs. By mixing the LCAO, we can also obtain the similar shapes of the real MOs but only in a qualitative way not the precise size of the real MOs.

===== NH3 + BH3 reaction =====

E(NH3) = -56.55777 a.u.
E(BH3) = -26.61532 a.u.
E(NH3BH3) = -83.22469 a.u.

ΔE= -0.0516 a.u. = -135 kJ/mol

=== NI3 ===
B3LYP/6-31G(d,p)LANL2DZ NI3

Summary table

[[File:NI3 qx5117 summary freq.PNG]]

Item Value Threshold Converged?
Maximum Force 0.000344 0.000450 YES
RMS Force 0.000213 0.000300 YES
Maximum Displacement 0.000831 0.001800 YES
RMS Displacement 0.000486 0.001200 YES

Frequency analysis log file: [[Media:NI3 OPT 2 FREQ 1.LOG]]

Low frequencies --- -12.6866 -12.6806 -6.4059 -0.0039 0.0190 0.0622
Low frequencies --- 101.0816 101.0824 147.4566

<jmol><jmolApplet>
<title>NI3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NI3 OPT 2 FREQ 1.LOG</uploadedFileContents>
</jmolApplet></jmol>

N-I bond distance = 2.18377

== mini project Section ==

=== B3LYP/6-31G level ===

==== [N(CH3)4]+ ====

[[File:NCH43 qx5117 summary.PNG]]

Item Value Threshold Converged?
Maximum Force 0.000124 0.000450 YES
RMS Force 0.000065 0.000300 YES
Maximum Displacement 0.000868 0.001800 YES
RMS Displacement 0.000440 0.001200 YES

Frequency analysis log file: [[Media:NCH4 OPT 1 FREQ 1.LOG]]

Low frequencies --- -0.0013 -0.0009 -0.0007 35.2749 35.2749 35.2749
Low frequencies --- 218.6733 317.3870 317.3870

<jmol><jmolApplet>
<title>[N(CH3)4]+ molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NCH4 OPT 1 FREQ 1.LOG</uploadedFileContents>
</jmolApplet></jmol>

==== [P(CH3)4]+ ====

[[File:PCH43 qx5117 summary.PNG]]

Item Value Threshold Converged?
Maximum Force 0.000112 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000938 0.001800 YES
RMS Displacement 0.000506 0.001200 YES

Frequency analysis log file: [[Media:PCH4 OPT 1 FREQ 3.LOG]]

Low frequencies --- -0.0023 -0.0020 -0.0014 23.0634 23.0634 23.0634
Low frequencies --- 160.4414 195.1775 195.1775

<jmol><jmolApplet>
<title>[P(CH3)4]+ molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>PCH4 OPT 1 FREQ 3.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Compare the charge distribution for these cations ===

Nitrogen charge distribution

[[File:N charge distribut qx5117.PNG]]

P charge distribution
[[File:P charge distribut qx5117.PNG]]

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

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

=== MOs of [N(CH3)4]+ ===

[[File:NCH43 qx5117 MO1.PNG]]

[[File:NCH43 qx5117 MO2.PNG]]

[[File:NCH43 qx5117 MO3.PNG]]

Rep:Mod:qx5117

2019-05-16T18:47:50Z

Qx5117: /* Compare the charge distribution for these cations */

== EX3 Section ==

=== BH3 ===

==== B3LYP/3-21G level ====

[[File:BH3 opt 321g qx5117.PNG]]

Item Value Threshold Converged?
Maximum Force 0.000217 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000900 0.001800 YES
RMS Displacement 0.000441 0.001200 YES

==== B3LYP/6-31G level ====

-26.61532 a.u.

[[File:BH3 opt 631g qx5117 new.PNG]]

Item Value Threshold Converged?
Maximum Force 0.000012 0.000450 YES
RMS Force 0.000008 0.000300 YES
Maximum Displacement 0.000064 0.001800 YES
RMS Displacement 0.000039 0.001200 YES

<pre>
Low frequencies --- -10.3498 -3.4492 -1.2454 -0.0054 0.4779 3.2165
Low frequencies --- 1162.9519 1213.1527 1213.1554
</pre>

<jmol><jmolApplet>
<title>BH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>BH3 OPT 631G FREQ QX5117.LOG</uploadedFileContents>
</jmolApplet></jmol>

===== frequency analysis =====

Frequency analysis log file: [[Media:BH3 OPT 631G FREQ QX5117.LOG]]

{| class="wikitable" border="1"
|+
! wavenumber (cm-1 ) !! Intensity (arbitrary units) !! symmetry !! IR active? !!
type
|-
| 1163 || 93 || A2 || yes || out-of-plane bend
|-
| 1213 || 14|| E || yes || bend
|-
| 1213 || 14 || E || yes || bend
|-
| 2582 || 0 || A1 || no || symmetric stretch
|-
| 2716|| 126 || E || yes || asymmetric stretch
|-
| 2716 || 126 || E || yes || asymmetric stretch
|}

[[File:IR BH3 qx5117.PNG]]

Q:Why are there less than six peaks in the spectrum, when there are obviously six vibrations?

Because there is a symmetric stretch at 2582 cm-1 with zero intensity, so no peak.
And there are two sets of identical vibration at 1213 and 2716 cm-1. For these four vibration, there are only two peaks observed as these are degenerate.
In total, there are only three peaks observed at 1163, 1213, 2716 cm-1.

===== MO of BH3 =====

[[File:MO NH3 qx5117.png]]

Q:Are there any significant differences between the real and LCAO MOs?

The LCAO can be used to predict the molecular orbitals and it shows the additive of two orbitals directly. The real MOs from optimisation shows how the orbitals look like after the orbitals are added up and mix in the LCAO. In the real MOs, the in phase part of orbitals will mix up well to become a cloud and the out of phase part will have repulsion between each other so the direction of the MOs after mixing will shift from the original position.

Q:What does this say about the accuracy and usefulness of qualitative MO theory?

The LCAO only allows us to predict the MOs by addition of the orbitals directly. It can be only used to produce a qualitative MO diagram and to compare the relative energy of different orbitals. Calculation is required to obtain the real energy of the MOs. By mixing the LCAO, we can also obtain the similar shapes of the real MOs but only in a qualitative way not the precise size of the real MOs.

===== NH3 + BH3 reaction =====

E(NH3) = -56.55777 a.u.
E(BH3) = -26.61532 a.u.
E(NH3BH3) = -83.22469 a.u.

ΔE= -0.0516 a.u. = -135 kJ/mol

=== NI3 ===
B3LYP/6-31G(d,p)LANL2DZ NI3

Summary table

[[File:NI3 qx5117 summary freq.PNG]]

Item Value Threshold Converged?
Maximum Force 0.000344 0.000450 YES
RMS Force 0.000213 0.000300 YES
Maximum Displacement 0.000831 0.001800 YES
RMS Displacement 0.000486 0.001200 YES

Frequency analysis log file: [[Media:NI3 OPT 2 FREQ 1.LOG]]

Low frequencies --- -12.6866 -12.6806 -6.4059 -0.0039 0.0190 0.0622
Low frequencies --- 101.0816 101.0824 147.4566

<jmol><jmolApplet>
<title>NI3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NI3 OPT 2 FREQ 1.LOG</uploadedFileContents>
</jmolApplet></jmol>

N-I bond distance = 2.18377

== mini project Section ==

=== B3LYP/6-31G level ===

==== [N(CH3)4]+ ====

[[File:NCH43 qx5117 summary.PNG]]

Item Value Threshold Converged?
Maximum Force 0.000124 0.000450 YES
RMS Force 0.000065 0.000300 YES
Maximum Displacement 0.000868 0.001800 YES
RMS Displacement 0.000440 0.001200 YES

Frequency analysis log file: [[Media:NCH4 OPT 1 FREQ 1.LOG]]

Low frequencies --- -0.0013 -0.0009 -0.0007 35.2749 35.2749 35.2749
Low frequencies --- 218.6733 317.3870 317.3870

<jmol><jmolApplet>
<title>[N(CH3)4]+ molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NCH4 OPT 1 FREQ 1.LOG</uploadedFileContents>
</jmolApplet></jmol>

==== [P(CH3)4]+ ====

[[File:PCH43 qx5117 summary.PNG]]

Item Value Threshold Converged?
Maximum Force 0.000112 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000938 0.001800 YES
RMS Displacement 0.000506 0.001200 YES

Frequency analysis log file: [[Media:PCH4 OPT 1 FREQ 3.LOG]]

Low frequencies --- -0.0023 -0.0020 -0.0014 23.0634 23.0634 23.0634
Low frequencies --- 160.4414 195.1775 195.1775

<jmol><jmolApplet>
<title>[P(CH3)4]+ molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>PCH4 OPT 1 FREQ 3.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Compare the charge distribution for these cations ===

Nitrogen charge distribution
[[File:N charge distribut qx5117.PNG]]

P charge distribution
[[File:P charge distribut qx5117.PNG]]

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

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

=== MOs of [N(CH3)4]+ ===

[[File:NCH43 qx5117 MO1.PNG]]

[[File:NCH43 qx5117 MO2.PNG]]

[[File:NCH43 qx5117 MO3.PNG]]

2019-05-16T15:53:36Z

Qx5117: /* MOs of [N(CH3)4]+ */

== EX3 Section ==

=== BH3 ===

==== B3LYP/3-21G level ====

[[File:BH3 opt 321g qx5117.PNG]]

Item Value Threshold Converged?
Maximum Force 0.000217 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000900 0.001800 YES
RMS Displacement 0.000441 0.001200 YES

==== B3LYP/6-31G level ====

-26.61532 a.u.

[[File:BH3 opt 631g qx5117 new.PNG]]

Item Value Threshold Converged?
Maximum Force 0.000012 0.000450 YES
RMS Force 0.000008 0.000300 YES
Maximum Displacement 0.000064 0.001800 YES
RMS Displacement 0.000039 0.001200 YES

<pre>
Low frequencies --- -10.3498 -3.4492 -1.2454 -0.0054 0.4779 3.2165
Low frequencies --- 1162.9519 1213.1527 1213.1554
</pre>

<jmol><jmolApplet>
<title>BH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>BH3 OPT 631G FREQ QX5117.LOG</uploadedFileContents>
</jmolApplet></jmol>

===== frequency analysis =====

Frequency analysis log file: [[Media:BH3 OPT 631G FREQ QX5117.LOG]]

{| class="wikitable" border="1"
|+
! wavenumber (cm-1 ) !! Intensity (arbitrary units) !! symmetry !! IR active? !!
type
|-
| 1163 || 93 || A2 || yes || out-of-plane bend
|-
| 1213 || 14|| E || yes || bend
|-
| 1213 || 14 || E || yes || bend
|-
| 2582 || 0 || A1 || no || symmetric stretch
|-
| 2716|| 126 || E || yes || asymmetric stretch
|-
| 2716 || 126 || E || yes || asymmetric stretch
|}

[[File:IR BH3 qx5117.PNG]]

Q:Why are there less than six peaks in the spectrum, when there are obviously six vibrations?

Because there is a symmetric stretch at 2582 cm-1 with zero intensity, so no peak.
And there are two sets of identical vibration at 1213 and 2716 cm-1. For these four vibration, there are only two peaks observed as these are degenerate.
In total, there are only three peaks observed at 1163, 1213, 2716 cm-1.

===== MO of BH3 =====

[[File:MO NH3 qx5117.png]]

Q:Are there any significant differences between the real and LCAO MOs?

The LCAO can be used to predict the molecular orbitals and it shows the additive of two orbitals directly. The real MOs from optimisation shows how the orbitals look like after the orbitals are added up and mix in the LCAO. In the real MOs, the in phase part of orbitals will mix up well to become a cloud and the out of phase part will have repulsion between each other so the direction of the MOs after mixing will shift from the original position.

Q:What does this say about the accuracy and usefulness of qualitative MO theory?

The LCAO only allows us to predict the MOs by addition of the orbitals directly. It can be only used to produce a qualitative MO diagram and to compare the relative energy of different orbitals. Calculation is required to obtain the real energy of the MOs. By mixing the LCAO, we can also obtain the similar shapes of the real MOs but only in a qualitative way not the precise size of the real MOs.

===== NH3 + BH3 reaction =====

E(NH3) = -56.55777 a.u.
E(BH3) = -26.61532 a.u.
E(NH3BH3) = -83.22469 a.u.

ΔE= -0.0516 a.u. = -135 kJ/mol

=== NI3 ===
B3LYP/6-31G(d,p)LANL2DZ NI3

Summary table

[[File:NI3 qx5117 summary freq.PNG]]

Item Value Threshold Converged?
Maximum Force 0.000344 0.000450 YES
RMS Force 0.000213 0.000300 YES
Maximum Displacement 0.000831 0.001800 YES
RMS Displacement 0.000486 0.001200 YES

Frequency analysis log file: [[Media:NI3 OPT 2 FREQ 1.LOG]]

Low frequencies --- -12.6866 -12.6806 -6.4059 -0.0039 0.0190 0.0622
Low frequencies --- 101.0816 101.0824 147.4566

<jmol><jmolApplet>
<title>NI3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NI3 OPT 2 FREQ 1.LOG</uploadedFileContents>
</jmolApplet></jmol>

N-I bond distance = 2.18377

== mini project Section ==

=== B3LYP/6-31G level ===

==== [N(CH3)4]+ ====

[[File:NCH43 qx5117 summary.PNG]]

Item Value Threshold Converged?
Maximum Force 0.000124 0.000450 YES
RMS Force 0.000065 0.000300 YES
Maximum Displacement 0.000868 0.001800 YES
RMS Displacement 0.000440 0.001200 YES

Frequency analysis log file: [[Media:NCH4 OPT 1 FREQ 1.LOG]]

Low frequencies --- -0.0013 -0.0009 -0.0007 35.2749 35.2749 35.2749
Low frequencies --- 218.6733 317.3870 317.3870

<jmol><jmolApplet>
<title>[N(CH3)4]+ molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NCH4 OPT 1 FREQ 1.LOG</uploadedFileContents>
</jmolApplet></jmol>

==== [P(CH3)4]+ ====

[[File:PCH43 qx5117 summary.PNG]]

Item Value Threshold Converged?
Maximum Force 0.000112 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000938 0.001800 YES
RMS Displacement 0.000506 0.001200 YES

Frequency analysis log file: [[Media:PCH4 OPT 1 FREQ 3.LOG]]

Low frequencies --- -0.0023 -0.0020 -0.0014 23.0634 23.0634 23.0634
Low frequencies --- 160.4414 195.1775 195.1775

<jmol><jmolApplet>
<title>[P(CH3)4]+ molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>PCH4 OPT 1 FREQ 3.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Compare the charge distribution for these cations ===

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

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

=== MOs of [N(CH3)4]+ ===

[[File:NCH43 qx5117 MO1.PNG]]

File:NCH43 qx5117 MO1.PNG

2019-05-16T15:53:11Z

Qx5117: