File:Emw15 benzeneborazine bonding.png

2018-05-17T23:32:19Z

Emw15:

User:Emw15

2018-05-17T23:12:55Z

Emw15: /* Answers to questions */

== Inorganic Computational Labs ==
(p. Hunt)

=== AX3 ===

==== BH3 ====

===== First optimisation =====

[[File:EMW15_BH3_OPT.LOG]]

Item table:
Item Value Threshold Converged?
Maximum Force 0.000350 0.000450 YES
RMS Force 0.000178 0.000300 YES
Maximum Displacement 0.000960 0.001800 YES
RMS Displacement 0.000608 0.001200 YES
Predicted change in Energy=-4.408011D-07
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1732 -DE/DX = -0.0002 !
! R2 R(1,3) 1.1723 -DE/DX = 0.0004 !
! R3 R(1,4) 1.1732 -DE/DX = -0.0002 !
! A1 A(2,1,3) 120.0012 -DE/DX = 0.0 !
! A2 A(2,1,4) 120.0016 -DE/DX = 0.0 !
! A3 A(3,1,4) 119.9972 -DE/DX = 0.0 !
! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

Energy Graph:
[[File:Emw15 BH3 optimisation 1.jpg]]

RMS Gradient Norm:
[[File:Emw15 BH3 optimisation 1 rms.jpg]]

===== 6-31G optimisation =====

[[File:EMW15_BH3_SYM_OPT.LOG ‎]]

Item Table:
Item Value Threshold Converged?
Maximum Force 0.000203 0.000450 YES
RMS Force 0.000098 0.000300 YES
Maximum Displacement 0.000653 0.001800 YES
RMS Displacement 0.000415 0.001200 YES
Predicted change in Energy=-1.436188D-07
Optimization completed.
-- Stationary point found.
----------------------------

Summary Table:
[[File:Emw15SummaryBH3 g631dp.png]]

===== frequency =====

[[File:EMW15_BH3_FREQ.LOG]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EMW15_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Emw15summary BH3 Freq.png]]

Full mass-weighted force constant matrix:
Low frequencies --- -0.2456 -0.1129 -0.0054 44.0270 45.1846 45.1853
Low frequencies --- 1163.6049 1213.5924 1213.5951
Diagonal vibrational polarizability:
0.7195224 0.7194221 1.8382230
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1 2 3
A2" E' E'
Frequencies -- 1163.6049 1213.5924 1213.5951
Red. masses -- 1.2531 1.1072 1.1072
Frc consts -- 0.9996 0.9607 0.9607
IR Inten -- 92.4860 14.0835 14.0871
Atom AN X Y Z X Y Z X Y Z
1 5 0.00 0.00 0.16 0.00 0.10 0.00 -0.10 0.00 0.00
2 1 0.00 0.00 -0.57 0.00 0.08 0.00 0.81 0.00 0.00
3 1 0.00 0.00 -0.57 -0.39 -0.59 0.00 0.14 0.39 0.00
4 1 0.00 0.00 -0.57 0.39 -0.59 0.00 0.14 -0.39 0.00
4 5 6
A1' E' E'
Frequencies -- 2580.1517 2713.1166 2713.1178
Red. masses -- 1.0078 1.1273 1.1273
Frc consts -- 3.9530 4.8893 4.8893
IR Inten -- 0.0000 126.4041 126.3946
Atom AN X Y Z X Y Z X Y Z
1 5 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.11 0.00
2 1 0.00 0.58 0.00 0.02 0.00 0.00 0.00 -0.81 0.00
3 1 0.50 -0.29 0.00 -0.60 0.36 0.00 0.36 -0.19 0.00
4 1 -0.50 -0.29 0.00 -0.60 -0.36 0.00 -0.36 -0.19 0.00

Vibrational Modes:
6 as expected!
[[File:Emw15BH3 vib modes.png]]

IR Spectrum:

[[File:Emw15 BH3 freq displacement vectors graph.jpg]]

===== MOs of BH3 =====

note that the MO diagram used was sourced from figure 5 http://www.huntresearchgroup.org.uk/teaching/teaching_MOs_year2/P1_BH3_MO_diagram.pdf

[[File:Emw15 BH3 MOdiagram.png]]

The MOs calculated using the visualised on Gaussian reflected the expected MO drawings accurately. However for the a'1 antibonfinf MO, the lobes drawn on the MO diagram were represented to be smaller than the ones calculated.

==== Key information for NH3 ====

[[File:EMW15_NH3_OPT.LOG]]

[[File:Emw15 NH3 optsummarytable.png]]

Relevant information from item table:
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
Predicted change in Energy=-9.844518D-11
Optimization completed.
-- Stationary point found.
----------------------------

Frequency analysis:

[[File:EMW15_NH3_FREQ.LOG]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EMW15_NH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

Low frequencies --- -8.5223 -8.4750 -0.0029 0.0335 0.1918 26.4067
Low frequencies --- 1089.7616 1694.1862 1694.1866

[[File:Emw15 NH3 freqsummarytable.png]]

==== NH3BH3 ====

===== Key information for NH3BH3 =====

[[File:EMW15_NH3BH3_OPT.LOG ‎]]

[[File:Emw15 NH3BH3 optsummarytable.png]]

note before moving on to frequency analysis, constrain point group to c3v.

Item Value Threshold Converged?
Maximum Force 0.000189 0.000450 YES
RMS Force 0.000050 0.000300 YES
Maximum Displacement 0.000884 0.001800 YES
RMS Displacement 0.000308 0.001200 YES
Predicted change in Energy=-1.603063D-07
Optimization completed.
-- Stationary point found.
----------------------------

Frequency analysis:

[[File:EMW15_NH3BH3_FREQ.LOG]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EMW15_NH3BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

Low frequencies --- -19.0249 -0.0628 -0.0410 0.0482 15.1389 15.3494
Low frequencies --- 262.7369 632.6342 639.0151

[[File:Emw15_NH3BH3_freqsummarytable.png]]

===== Association and dissociation energies =====

E(NH3)= -26.61532 a.u.

E(BH3)= -56.55777 a.u.

E(NH3BH3)= -83.22469 a.u.

Calculating the association energyː

ΔE=E(NH3BH3)-[E(NH3)+E(BH3)] = -83.22469 - (-26.61532 + -56.55777) = -0.05216 a.u. = -135 kJ/mol

Calculating the dissociation energyː

ΔE=[E(NH3)+E(BH3)]-E(NH3BH3)= (-26.61532 + -56.55777)- ( -83.22469)= 0.05216 a.u. = 135 kJ/mol

==== BBr3 ====

Link to your completed B3LYP/6-31G(d,p)LANL2DZ BBr3 frequency file on your wiki via a DSpace link
Include all the standard information for BBr3 in your wiki

{{DOI|10042/202417}}

[[File:EMW15_BBr3_optsum.png]]

Item Value Threshold Converged?
Maximum Force 0.000008 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000023 0.001200 YES
Predicted change in Energy=-4.027594D-10
Optimization completed.
-- Stationary point found.
----------------------------

'''Frequency analysis for BBr3'''

[[File:EMW15_BBR3_FREQ.LOG]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EMW15_BBR3_FREQ.LOG </uploadedFileContents>
</jmolApplet></jmol>

Low frequencies --- -0.0137 -0.0064 -0.0047 2.4315 2.4315 4.8421
Low frequencies --- 155.9631 155.9651 267.7052

=== Project: Aromaticity ===

==== benzene ====

[[File:EMW15_BENZENE_OPT.LOG]]

[[File:Emw15_benzene_optsum.png]]

Item Value Threshold Converged?
Maximum Force 0.000198 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.000849 0.001800 YES
RMS Displacement 0.000305 0.001200 YES
Predicted change in Energy=-4.741875D-07
Optimization completed.
-- Stationary point found.
----------------------------
'''Benzene Frequency analysis:'''
[[File:EMW15_BENZENE_FREQUENCY.LOG ‎]]

Low frequencies --- -0.0002 0.0004 0.0008 53.3358 56.8939 57.4988
Low frequencies --- 421.7957 421.8978 626.1055

==== borazine ====

[[File:EMW15_BORAZINE_OPT.LOG]]

[[File:Emw15_borazine_optsum.png]]

Item Value Threshold Converged?
Maximum Force 0.000085 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000243 0.001800 YES
RMS Displacement 0.000077 0.001200 YES
Predicted change in Energy=-9.288705D-08
Optimization completed.
-- Stationary point found.
----------------------------

'''Borazine frequency analysis:'''
[[File:EMW15_BORAZINE_FREQ.LOG ‎]]

Low frequencies --- -13.6263 -7.3156 -0.0004 0.0006 0.0009 11.8128
Low frequencies --- 288.6704 290.1363 404.2329

==== Benzene and Borazine charge analysis ====

Benzene:

[[File:Emw15 benzene chargedist.png]]

Summary of Natural Population Analysis:

Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
C 1 -0.24015 1.99908 4.22747 0.01360 6.24015
C 2 -0.24020 1.99908 4.22752 0.01360 6.24020
C 3 -0.24016 1.99908 4.22749 0.01360 6.24016
C 4 -0.24015 1.99908 4.22748 0.01360 6.24015
C 5 -0.24021 1.99908 4.22753 0.01360 6.24021
C 6 -0.24016 1.99908 4.22748 0.01360 6.24016
H 7 0.24017 0.00000 0.75841 0.00142 0.75983
H 8 0.24016 0.00000 0.75842 0.00142 0.75984
H 9 0.24018 0.00000 0.75840 0.00142 0.75982
H 10 0.24018 0.00000 0.75840 0.00142 0.75982
H 11 0.24017 0.00000 0.75841 0.00142 0.75983
H 12 0.24017 0.00000 0.75841 0.00142 0.75983

Borazine:

[[File:Emw15 borazine chargedist.png]]

Summary of Natural Population Analysis:

Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
H 1 -0.07654 0.00000 1.07585 0.00069 1.07654
H 2 0.43199 0.00000 0.56573 0.00228 0.56801
H 3 -0.07654 0.00000 1.07585 0.00069 1.07654
H 4 0.43199 0.00000 0.56573 0.00228 0.56801
H 5 -0.07654 0.00000 1.07585 0.00069 1.07654
H 6 0.43198 0.00000 0.56574 0.00228 0.56802
B 7 0.74696 1.99917 2.23867 0.01521 4.25304
B 8 0.74698 1.99917 2.23865 0.01520 4.25302
B 9 0.74698 1.99917 2.23865 0.01520 4.25302
N 10 -1.10242 1.99943 6.09821 0.00478 8.10242
N 11 -1.10240 1.99943 6.09820 0.00478 8.10240
N 12 -1.10241 1.99943 6.09821 0.00478 8.10241
=======================================================================

==== bonding analysis ====

==== aromaticity ====

User:Emw15

2018-05-17T23:12:16Z

Emw15: /* Answers to questions */

== Inorganic Computational Labs ==
(p. Hunt)

=== AX3 ===

==== BH3 ====

===== First optimisation =====

[[File:EMW15_BH3_OPT.LOG]]

Item table:
Item Value Threshold Converged?
Maximum Force 0.000350 0.000450 YES
RMS Force 0.000178 0.000300 YES
Maximum Displacement 0.000960 0.001800 YES
RMS Displacement 0.000608 0.001200 YES
Predicted change in Energy=-4.408011D-07
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1732 -DE/DX = -0.0002 !
! R2 R(1,3) 1.1723 -DE/DX = 0.0004 !
! R3 R(1,4) 1.1732 -DE/DX = -0.0002 !
! A1 A(2,1,3) 120.0012 -DE/DX = 0.0 !
! A2 A(2,1,4) 120.0016 -DE/DX = 0.0 !
! A3 A(3,1,4) 119.9972 -DE/DX = 0.0 !
! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

Energy Graph:
[[File:Emw15 BH3 optimisation 1.jpg]]

RMS Gradient Norm:
[[File:Emw15 BH3 optimisation 1 rms.jpg]]

===== 6-31G optimisation =====

[[File:EMW15_BH3_SYM_OPT.LOG ‎]]

Item Table:
Item Value Threshold Converged?
Maximum Force 0.000203 0.000450 YES
RMS Force 0.000098 0.000300 YES
Maximum Displacement 0.000653 0.001800 YES
RMS Displacement 0.000415 0.001200 YES
Predicted change in Energy=-1.436188D-07
Optimization completed.
-- Stationary point found.
----------------------------

Summary Table:
[[File:Emw15SummaryBH3 g631dp.png]]

===== frequency =====

[[File:EMW15_BH3_FREQ.LOG]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EMW15_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Emw15summary BH3 Freq.png]]

Full mass-weighted force constant matrix:
Low frequencies --- -0.2456 -0.1129 -0.0054 44.0270 45.1846 45.1853
Low frequencies --- 1163.6049 1213.5924 1213.5951
Diagonal vibrational polarizability:
0.7195224 0.7194221 1.8382230
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1 2 3
A2" E' E'
Frequencies -- 1163.6049 1213.5924 1213.5951
Red. masses -- 1.2531 1.1072 1.1072
Frc consts -- 0.9996 0.9607 0.9607
IR Inten -- 92.4860 14.0835 14.0871
Atom AN X Y Z X Y Z X Y Z
1 5 0.00 0.00 0.16 0.00 0.10 0.00 -0.10 0.00 0.00
2 1 0.00 0.00 -0.57 0.00 0.08 0.00 0.81 0.00 0.00
3 1 0.00 0.00 -0.57 -0.39 -0.59 0.00 0.14 0.39 0.00
4 1 0.00 0.00 -0.57 0.39 -0.59 0.00 0.14 -0.39 0.00
4 5 6
A1' E' E'
Frequencies -- 2580.1517 2713.1166 2713.1178
Red. masses -- 1.0078 1.1273 1.1273
Frc consts -- 3.9530 4.8893 4.8893
IR Inten -- 0.0000 126.4041 126.3946
Atom AN X Y Z X Y Z X Y Z
1 5 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.11 0.00
2 1 0.00 0.58 0.00 0.02 0.00 0.00 0.00 -0.81 0.00
3 1 0.50 -0.29 0.00 -0.60 0.36 0.00 0.36 -0.19 0.00
4 1 -0.50 -0.29 0.00 -0.60 -0.36 0.00 -0.36 -0.19 0.00

Vibrational Modes:
6 as expected!
[[File:Emw15BH3 vib modes.png]]

IR Spectrum:

[[File:Emw15 BH3 freq displacement vectors graph.jpg]]

===== MOs of BH3 =====

note that the MO diagram used was sourced from figure 5 http://www.huntresearchgroup.org.uk/teaching/teaching_MOs_year2/P1_BH3_MO_diagram.pdf

[[File:Emw15 BH3 MOdiagram.png]]

The MOs calculated using the visualised on Gaussian reflected the expected MO drawings accurately. However for the a'1 antibonfinf MO, the lobes drawn on the MO diagram were represented to be smaller than the ones calculated.

==== Key information for NH3 ====

[[File:EMW15_NH3_OPT.LOG]]

[[File:Emw15 NH3 optsummarytable.png]]

Relevant information from item table:
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
Predicted change in Energy=-9.844518D-11
Optimization completed.
-- Stationary point found.
----------------------------

Frequency analysis:

[[File:EMW15_NH3_FREQ.LOG]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EMW15_NH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

Low frequencies --- -8.5223 -8.4750 -0.0029 0.0335 0.1918 26.4067
Low frequencies --- 1089.7616 1694.1862 1694.1866

[[File:Emw15 NH3 freqsummarytable.png]]

==== NH3BH3 ====

===== Key information for NH3BH3 =====

[[File:EMW15_NH3BH3_OPT.LOG ‎]]

[[File:Emw15 NH3BH3 optsummarytable.png]]

note before moving on to frequency analysis, constrain point group to c3v.

Item Value Threshold Converged?
Maximum Force 0.000189 0.000450 YES
RMS Force 0.000050 0.000300 YES
Maximum Displacement 0.000884 0.001800 YES
RMS Displacement 0.000308 0.001200 YES
Predicted change in Energy=-1.603063D-07
Optimization completed.
-- Stationary point found.
----------------------------

Frequency analysis:

[[File:EMW15_NH3BH3_FREQ.LOG]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EMW15_NH3BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

Low frequencies --- -19.0249 -0.0628 -0.0410 0.0482 15.1389 15.3494
Low frequencies --- 262.7369 632.6342 639.0151

[[File:Emw15_NH3BH3_freqsummarytable.png]]

===== Answers to questions =====

E(NH3)= -26.61532 a.u.

E(BH3)= -56.55777 a.u.

E(NH3BH3)= -83.22469 a.u.

Calculating the association energyː

ΔE=E(NH3BH3)-[E(NH3)+E(BH3)] = -83.22469 - (-26.61532 + -56.55777) = -0.05216 a.u. = -135 kJ/mol

Calculating the dissociation energyː

ΔE=[E(NH3)+E(BH3)]-E(NH3BH3)= (-26.61532 + -56.55777)- ( -83.22469)= 0.05216 a.u. = 135 kJ/mol

==== BBr3 ====

Link to your completed B3LYP/6-31G(d,p)LANL2DZ BBr3 frequency file on your wiki via a DSpace link
Include all the standard information for BBr3 in your wiki

{{DOI|10042/202417}}

[[File:EMW15_BBr3_optsum.png]]

Item Value Threshold Converged?
Maximum Force 0.000008 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000023 0.001200 YES
Predicted change in Energy=-4.027594D-10
Optimization completed.
-- Stationary point found.
----------------------------

'''Frequency analysis for BBr3'''

[[File:EMW15_BBR3_FREQ.LOG]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EMW15_BBR3_FREQ.LOG </uploadedFileContents>
</jmolApplet></jmol>

Low frequencies --- -0.0137 -0.0064 -0.0047 2.4315 2.4315 4.8421
Low frequencies --- 155.9631 155.9651 267.7052

=== Project: Aromaticity ===

==== benzene ====

[[File:EMW15_BENZENE_OPT.LOG]]

[[File:Emw15_benzene_optsum.png]]

Item Value Threshold Converged?
Maximum Force 0.000198 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.000849 0.001800 YES
RMS Displacement 0.000305 0.001200 YES
Predicted change in Energy=-4.741875D-07
Optimization completed.
-- Stationary point found.
----------------------------
'''Benzene Frequency analysis:'''
[[File:EMW15_BENZENE_FREQUENCY.LOG ‎]]

Low frequencies --- -0.0002 0.0004 0.0008 53.3358 56.8939 57.4988
Low frequencies --- 421.7957 421.8978 626.1055

==== borazine ====

[[File:EMW15_BORAZINE_OPT.LOG]]

[[File:Emw15_borazine_optsum.png]]

Item Value Threshold Converged?
Maximum Force 0.000085 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000243 0.001800 YES
RMS Displacement 0.000077 0.001200 YES
Predicted change in Energy=-9.288705D-08
Optimization completed.
-- Stationary point found.
----------------------------

'''Borazine frequency analysis:'''
[[File:EMW15_BORAZINE_FREQ.LOG ‎]]

Low frequencies --- -13.6263 -7.3156 -0.0004 0.0006 0.0009 11.8128
Low frequencies --- 288.6704 290.1363 404.2329

==== Benzene and Borazine charge analysis ====

Benzene:

[[File:Emw15 benzene chargedist.png]]

Summary of Natural Population Analysis:

Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
C 1 -0.24015 1.99908 4.22747 0.01360 6.24015
C 2 -0.24020 1.99908 4.22752 0.01360 6.24020
C 3 -0.24016 1.99908 4.22749 0.01360 6.24016
C 4 -0.24015 1.99908 4.22748 0.01360 6.24015
C 5 -0.24021 1.99908 4.22753 0.01360 6.24021
C 6 -0.24016 1.99908 4.22748 0.01360 6.24016
H 7 0.24017 0.00000 0.75841 0.00142 0.75983
H 8 0.24016 0.00000 0.75842 0.00142 0.75984
H 9 0.24018 0.00000 0.75840 0.00142 0.75982
H 10 0.24018 0.00000 0.75840 0.00142 0.75982
H 11 0.24017 0.00000 0.75841 0.00142 0.75983
H 12 0.24017 0.00000 0.75841 0.00142 0.75983

Borazine:

[[File:Emw15 borazine chargedist.png]]

Summary of Natural Population Analysis:

Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
H 1 -0.07654 0.00000 1.07585 0.00069 1.07654
H 2 0.43199 0.00000 0.56573 0.00228 0.56801
H 3 -0.07654 0.00000 1.07585 0.00069 1.07654
H 4 0.43199 0.00000 0.56573 0.00228 0.56801
H 5 -0.07654 0.00000 1.07585 0.00069 1.07654
H 6 0.43198 0.00000 0.56574 0.00228 0.56802
B 7 0.74696 1.99917 2.23867 0.01521 4.25304
B 8 0.74698 1.99917 2.23865 0.01520 4.25302
B 9 0.74698 1.99917 2.23865 0.01520 4.25302
N 10 -1.10242 1.99943 6.09821 0.00478 8.10242
N 11 -1.10240 1.99943 6.09820 0.00478 8.10240
N 12 -1.10241 1.99943 6.09821 0.00478 8.10241
=======================================================================

==== bonding analysis ====

==== aromaticity ====

User:Emw15

2018-05-17T22:48:53Z

Emw15: /* MOs of BH3 */

== Inorganic Computational Labs ==
(p. Hunt)

=== AX3 ===

==== BH3 ====

===== First optimisation =====

[[File:EMW15_BH3_OPT.LOG]]

Item table:
Item Value Threshold Converged?
Maximum Force 0.000350 0.000450 YES
RMS Force 0.000178 0.000300 YES
Maximum Displacement 0.000960 0.001800 YES
RMS Displacement 0.000608 0.001200 YES
Predicted change in Energy=-4.408011D-07
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1732 -DE/DX = -0.0002 !
! R2 R(1,3) 1.1723 -DE/DX = 0.0004 !
! R3 R(1,4) 1.1732 -DE/DX = -0.0002 !
! A1 A(2,1,3) 120.0012 -DE/DX = 0.0 !
! A2 A(2,1,4) 120.0016 -DE/DX = 0.0 !
! A3 A(3,1,4) 119.9972 -DE/DX = 0.0 !
! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

Energy Graph:
[[File:Emw15 BH3 optimisation 1.jpg]]

RMS Gradient Norm:
[[File:Emw15 BH3 optimisation 1 rms.jpg]]

===== 6-31G optimisation =====

[[File:EMW15_BH3_SYM_OPT.LOG ‎]]

Item Table:
Item Value Threshold Converged?
Maximum Force 0.000203 0.000450 YES
RMS Force 0.000098 0.000300 YES
Maximum Displacement 0.000653 0.001800 YES
RMS Displacement 0.000415 0.001200 YES
Predicted change in Energy=-1.436188D-07
Optimization completed.
-- Stationary point found.
----------------------------

Summary Table:
[[File:Emw15SummaryBH3 g631dp.png]]

===== frequency =====

[[File:EMW15_BH3_FREQ.LOG]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EMW15_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Emw15summary BH3 Freq.png]]

Full mass-weighted force constant matrix:
Low frequencies --- -0.2456 -0.1129 -0.0054 44.0270 45.1846 45.1853
Low frequencies --- 1163.6049 1213.5924 1213.5951
Diagonal vibrational polarizability:
0.7195224 0.7194221 1.8382230
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1 2 3
A2" E' E'
Frequencies -- 1163.6049 1213.5924 1213.5951
Red. masses -- 1.2531 1.1072 1.1072
Frc consts -- 0.9996 0.9607 0.9607
IR Inten -- 92.4860 14.0835 14.0871
Atom AN X Y Z X Y Z X Y Z
1 5 0.00 0.00 0.16 0.00 0.10 0.00 -0.10 0.00 0.00
2 1 0.00 0.00 -0.57 0.00 0.08 0.00 0.81 0.00 0.00
3 1 0.00 0.00 -0.57 -0.39 -0.59 0.00 0.14 0.39 0.00
4 1 0.00 0.00 -0.57 0.39 -0.59 0.00 0.14 -0.39 0.00
4 5 6
A1' E' E'
Frequencies -- 2580.1517 2713.1166 2713.1178
Red. masses -- 1.0078 1.1273 1.1273
Frc consts -- 3.9530 4.8893 4.8893
IR Inten -- 0.0000 126.4041 126.3946
Atom AN X Y Z X Y Z X Y Z
1 5 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.11 0.00
2 1 0.00 0.58 0.00 0.02 0.00 0.00 0.00 -0.81 0.00
3 1 0.50 -0.29 0.00 -0.60 0.36 0.00 0.36 -0.19 0.00
4 1 -0.50 -0.29 0.00 -0.60 -0.36 0.00 -0.36 -0.19 0.00

Vibrational Modes:
6 as expected!
[[File:Emw15BH3 vib modes.png]]

IR Spectrum:

[[File:Emw15 BH3 freq displacement vectors graph.jpg]]

===== MOs of BH3 =====

note that the MO diagram used was sourced from figure 5 http://www.huntresearchgroup.org.uk/teaching/teaching_MOs_year2/P1_BH3_MO_diagram.pdf

[[File:Emw15 BH3 MOdiagram.png]]

The MOs calculated using the visualised on Gaussian reflected the expected MO drawings accurately. However for the a'1 antibonfinf MO, the lobes drawn on the MO diagram were represented to be smaller than the ones calculated.

==== Key information for NH3 ====

[[File:EMW15_NH3_OPT.LOG]]

[[File:Emw15 NH3 optsummarytable.png]]

Relevant information from item table:
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
Predicted change in Energy=-9.844518D-11
Optimization completed.
-- Stationary point found.
----------------------------

Frequency analysis:

[[File:EMW15_NH3_FREQ.LOG]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EMW15_NH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

Low frequencies --- -8.5223 -8.4750 -0.0029 0.0335 0.1918 26.4067
Low frequencies --- 1089.7616 1694.1862 1694.1866

[[File:Emw15 NH3 freqsummarytable.png]]

==== NH3BH3 ====

===== Key information for NH3BH3 =====

[[File:EMW15_NH3BH3_OPT.LOG ‎]]

[[File:Emw15 NH3BH3 optsummarytable.png]]

note before moving on to frequency analysis, constrain point group to c3v.

Item Value Threshold Converged?
Maximum Force 0.000189 0.000450 YES
RMS Force 0.000050 0.000300 YES
Maximum Displacement 0.000884 0.001800 YES
RMS Displacement 0.000308 0.001200 YES
Predicted change in Energy=-1.603063D-07
Optimization completed.
-- Stationary point found.
----------------------------

Frequency analysis:

[[File:EMW15_NH3BH3_FREQ.LOG]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EMW15_NH3BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

Low frequencies --- -19.0249 -0.0628 -0.0410 0.0482 15.1389 15.3494
Low frequencies --- 262.7369 632.6342 639.0151

[[File:Emw15_NH3BH3_freqsummarytable.png]]

===== Answers to questions =====

E(NH3)=
E(BH3)=
E(NH3BH3)=
then report the association energy first in AU and then converted to kJ/mol ΔE=E(NH3BH3)-[E(NH3)+E(BH3)]

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?

==== BBr3 ====

Link to your completed B3LYP/6-31G(d,p)LANL2DZ BBr3 frequency file on your wiki via a DSpace link
Include all the standard information for BBr3 in your wiki

{{DOI|10042/202417}}

[[File:EMW15_BBr3_optsum.png]]

Item Value Threshold Converged?
Maximum Force 0.000008 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000023 0.001200 YES
Predicted change in Energy=-4.027594D-10
Optimization completed.
-- Stationary point found.
----------------------------

'''Frequency analysis for BBr3'''

[[File:EMW15_BBR3_FREQ.LOG]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EMW15_BBR3_FREQ.LOG </uploadedFileContents>
</jmolApplet></jmol>

Low frequencies --- -0.0137 -0.0064 -0.0047 2.4315 2.4315 4.8421
Low frequencies --- 155.9631 155.9651 267.7052

=== Project: Aromaticity ===

==== benzene ====

[[File:EMW15_BENZENE_OPT.LOG]]

[[File:Emw15_benzene_optsum.png]]

Item Value Threshold Converged?
Maximum Force 0.000198 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.000849 0.001800 YES
RMS Displacement 0.000305 0.001200 YES
Predicted change in Energy=-4.741875D-07
Optimization completed.
-- Stationary point found.
----------------------------
'''Benzene Frequency analysis:'''
[[File:EMW15_BENZENE_FREQUENCY.LOG ‎]]

Low frequencies --- -0.0002 0.0004 0.0008 53.3358 56.8939 57.4988
Low frequencies --- 421.7957 421.8978 626.1055

==== borazine ====

[[File:EMW15_BORAZINE_OPT.LOG]]

[[File:Emw15_borazine_optsum.png]]

Item Value Threshold Converged?
Maximum Force 0.000085 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000243 0.001800 YES
RMS Displacement 0.000077 0.001200 YES
Predicted change in Energy=-9.288705D-08
Optimization completed.
-- Stationary point found.
----------------------------

'''Borazine frequency analysis:'''
[[File:EMW15_BORAZINE_FREQ.LOG ‎]]

Low frequencies --- -13.6263 -7.3156 -0.0004 0.0006 0.0009 11.8128
Low frequencies --- 288.6704 290.1363 404.2329

==== Benzene and Borazine charge analysis ====

Benzene:

[[File:Emw15 benzene chargedist.png]]

Summary of Natural Population Analysis:

Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
C 1 -0.24015 1.99908 4.22747 0.01360 6.24015
C 2 -0.24020 1.99908 4.22752 0.01360 6.24020
C 3 -0.24016 1.99908 4.22749 0.01360 6.24016
C 4 -0.24015 1.99908 4.22748 0.01360 6.24015
C 5 -0.24021 1.99908 4.22753 0.01360 6.24021
C 6 -0.24016 1.99908 4.22748 0.01360 6.24016
H 7 0.24017 0.00000 0.75841 0.00142 0.75983
H 8 0.24016 0.00000 0.75842 0.00142 0.75984
H 9 0.24018 0.00000 0.75840 0.00142 0.75982
H 10 0.24018 0.00000 0.75840 0.00142 0.75982
H 11 0.24017 0.00000 0.75841 0.00142 0.75983
H 12 0.24017 0.00000 0.75841 0.00142 0.75983

Borazine:

[[File:Emw15 borazine chargedist.png]]

Summary of Natural Population Analysis:

Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
H 1 -0.07654 0.00000 1.07585 0.00069 1.07654
H 2 0.43199 0.00000 0.56573 0.00228 0.56801
H 3 -0.07654 0.00000 1.07585 0.00069 1.07654
H 4 0.43199 0.00000 0.56573 0.00228 0.56801
H 5 -0.07654 0.00000 1.07585 0.00069 1.07654
H 6 0.43198 0.00000 0.56574 0.00228 0.56802
B 7 0.74696 1.99917 2.23867 0.01521 4.25304
B 8 0.74698 1.99917 2.23865 0.01520 4.25302
B 9 0.74698 1.99917 2.23865 0.01520 4.25302
N 10 -1.10242 1.99943 6.09821 0.00478 8.10242
N 11 -1.10240 1.99943 6.09820 0.00478 8.10240
N 12 -1.10241 1.99943 6.09821 0.00478 8.10241
=======================================================================

==== bonding analysis ====

==== aromaticity ====

User:Emw15

2018-05-17T22:41:56Z

Emw15: /* MOs of BH3 */

== Inorganic Computational Labs ==
(p. Hunt)

=== AX3 ===

==== BH3 ====

===== First optimisation =====

[[File:EMW15_BH3_OPT.LOG]]

Item table:
Item Value Threshold Converged?
Maximum Force 0.000350 0.000450 YES
RMS Force 0.000178 0.000300 YES
Maximum Displacement 0.000960 0.001800 YES
RMS Displacement 0.000608 0.001200 YES
Predicted change in Energy=-4.408011D-07
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1732 -DE/DX = -0.0002 !
! R2 R(1,3) 1.1723 -DE/DX = 0.0004 !
! R3 R(1,4) 1.1732 -DE/DX = -0.0002 !
! A1 A(2,1,3) 120.0012 -DE/DX = 0.0 !
! A2 A(2,1,4) 120.0016 -DE/DX = 0.0 !
! A3 A(3,1,4) 119.9972 -DE/DX = 0.0 !
! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

Energy Graph:
[[File:Emw15 BH3 optimisation 1.jpg]]

RMS Gradient Norm:
[[File:Emw15 BH3 optimisation 1 rms.jpg]]

===== 6-31G optimisation =====

[[File:EMW15_BH3_SYM_OPT.LOG ‎]]

Item Table:
Item Value Threshold Converged?
Maximum Force 0.000203 0.000450 YES
RMS Force 0.000098 0.000300 YES
Maximum Displacement 0.000653 0.001800 YES
RMS Displacement 0.000415 0.001200 YES
Predicted change in Energy=-1.436188D-07
Optimization completed.
-- Stationary point found.
----------------------------

Summary Table:
[[File:Emw15SummaryBH3 g631dp.png]]

===== frequency =====

[[File:EMW15_BH3_FREQ.LOG]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EMW15_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Emw15summary BH3 Freq.png]]

Full mass-weighted force constant matrix:
Low frequencies --- -0.2456 -0.1129 -0.0054 44.0270 45.1846 45.1853
Low frequencies --- 1163.6049 1213.5924 1213.5951
Diagonal vibrational polarizability:
0.7195224 0.7194221 1.8382230
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1 2 3
A2" E' E'
Frequencies -- 1163.6049 1213.5924 1213.5951
Red. masses -- 1.2531 1.1072 1.1072
Frc consts -- 0.9996 0.9607 0.9607
IR Inten -- 92.4860 14.0835 14.0871
Atom AN X Y Z X Y Z X Y Z
1 5 0.00 0.00 0.16 0.00 0.10 0.00 -0.10 0.00 0.00
2 1 0.00 0.00 -0.57 0.00 0.08 0.00 0.81 0.00 0.00
3 1 0.00 0.00 -0.57 -0.39 -0.59 0.00 0.14 0.39 0.00
4 1 0.00 0.00 -0.57 0.39 -0.59 0.00 0.14 -0.39 0.00
4 5 6
A1' E' E'
Frequencies -- 2580.1517 2713.1166 2713.1178
Red. masses -- 1.0078 1.1273 1.1273
Frc consts -- 3.9530 4.8893 4.8893
IR Inten -- 0.0000 126.4041 126.3946
Atom AN X Y Z X Y Z X Y Z
1 5 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.11 0.00
2 1 0.00 0.58 0.00 0.02 0.00 0.00 0.00 -0.81 0.00
3 1 0.50 -0.29 0.00 -0.60 0.36 0.00 0.36 -0.19 0.00
4 1 -0.50 -0.29 0.00 -0.60 -0.36 0.00 -0.36 -0.19 0.00

Vibrational Modes:
6 as expected!
[[File:Emw15BH3 vib modes.png]]

IR Spectrum:

[[File:Emw15 BH3 freq displacement vectors graph.jpg]]

===== MOs of BH3 =====

[[File:Emw15 BH3 MOdiagram.png]]

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

==== Key information for NH3 ====

[[File:EMW15_NH3_OPT.LOG]]

[[File:Emw15 NH3 optsummarytable.png]]

Relevant information from item table:
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
Predicted change in Energy=-9.844518D-11
Optimization completed.
-- Stationary point found.
----------------------------

Frequency analysis:

[[File:EMW15_NH3_FREQ.LOG]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EMW15_NH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

Low frequencies --- -8.5223 -8.4750 -0.0029 0.0335 0.1918 26.4067
Low frequencies --- 1089.7616 1694.1862 1694.1866

[[File:Emw15 NH3 freqsummarytable.png]]

==== NH3BH3 ====

===== Key information for NH3BH3 =====

[[File:EMW15_NH3BH3_OPT.LOG ‎]]

[[File:Emw15 NH3BH3 optsummarytable.png]]

note before moving on to frequency analysis, constrain point group to c3v.

Item Value Threshold Converged?
Maximum Force 0.000189 0.000450 YES
RMS Force 0.000050 0.000300 YES
Maximum Displacement 0.000884 0.001800 YES
RMS Displacement 0.000308 0.001200 YES
Predicted change in Energy=-1.603063D-07
Optimization completed.
-- Stationary point found.
----------------------------

Frequency analysis:

[[File:EMW15_NH3BH3_FREQ.LOG]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EMW15_NH3BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

Low frequencies --- -19.0249 -0.0628 -0.0410 0.0482 15.1389 15.3494
Low frequencies --- 262.7369 632.6342 639.0151

[[File:Emw15_NH3BH3_freqsummarytable.png]]

===== Answers to questions =====

E(NH3)=
E(BH3)=
E(NH3BH3)=
then report the association energy first in AU and then converted to kJ/mol ΔE=E(NH3BH3)-[E(NH3)+E(BH3)]

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?

==== BBr3 ====

Link to your completed B3LYP/6-31G(d,p)LANL2DZ BBr3 frequency file on your wiki via a DSpace link
Include all the standard information for BBr3 in your wiki

{{DOI|10042/202417}}

[[File:EMW15_BBr3_optsum.png]]

Item Value Threshold Converged?
Maximum Force 0.000008 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000023 0.001200 YES
Predicted change in Energy=-4.027594D-10
Optimization completed.
-- Stationary point found.
----------------------------

'''Frequency analysis for BBr3'''

[[File:EMW15_BBR3_FREQ.LOG]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EMW15_BBR3_FREQ.LOG </uploadedFileContents>
</jmolApplet></jmol>

Low frequencies --- -0.0137 -0.0064 -0.0047 2.4315 2.4315 4.8421
Low frequencies --- 155.9631 155.9651 267.7052

=== Project: Aromaticity ===

==== benzene ====

[[File:EMW15_BENZENE_OPT.LOG]]

[[File:Emw15_benzene_optsum.png]]

Item Value Threshold Converged?
Maximum Force 0.000198 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.000849 0.001800 YES
RMS Displacement 0.000305 0.001200 YES
Predicted change in Energy=-4.741875D-07
Optimization completed.
-- Stationary point found.
----------------------------
'''Benzene Frequency analysis:'''
[[File:EMW15_BENZENE_FREQUENCY.LOG ‎]]

Low frequencies --- -0.0002 0.0004 0.0008 53.3358 56.8939 57.4988
Low frequencies --- 421.7957 421.8978 626.1055

==== borazine ====

[[File:EMW15_BORAZINE_OPT.LOG]]

[[File:Emw15_borazine_optsum.png]]

Item Value Threshold Converged?
Maximum Force 0.000085 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000243 0.001800 YES
RMS Displacement 0.000077 0.001200 YES
Predicted change in Energy=-9.288705D-08
Optimization completed.
-- Stationary point found.
----------------------------

'''Borazine frequency analysis:'''
[[File:EMW15_BORAZINE_FREQ.LOG ‎]]

Low frequencies --- -13.6263 -7.3156 -0.0004 0.0006 0.0009 11.8128
Low frequencies --- 288.6704 290.1363 404.2329

==== Benzene and Borazine charge analysis ====

Benzene:

[[File:Emw15 benzene chargedist.png]]

Summary of Natural Population Analysis:

Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
C 1 -0.24015 1.99908 4.22747 0.01360 6.24015
C 2 -0.24020 1.99908 4.22752 0.01360 6.24020
C 3 -0.24016 1.99908 4.22749 0.01360 6.24016
C 4 -0.24015 1.99908 4.22748 0.01360 6.24015
C 5 -0.24021 1.99908 4.22753 0.01360 6.24021
C 6 -0.24016 1.99908 4.22748 0.01360 6.24016
H 7 0.24017 0.00000 0.75841 0.00142 0.75983
H 8 0.24016 0.00000 0.75842 0.00142 0.75984
H 9 0.24018 0.00000 0.75840 0.00142 0.75982
H 10 0.24018 0.00000 0.75840 0.00142 0.75982
H 11 0.24017 0.00000 0.75841 0.00142 0.75983
H 12 0.24017 0.00000 0.75841 0.00142 0.75983

Borazine:

[[File:Emw15 borazine chargedist.png]]

Summary of Natural Population Analysis:

Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
H 1 -0.07654 0.00000 1.07585 0.00069 1.07654
H 2 0.43199 0.00000 0.56573 0.00228 0.56801
H 3 -0.07654 0.00000 1.07585 0.00069 1.07654
H 4 0.43199 0.00000 0.56573 0.00228 0.56801
H 5 -0.07654 0.00000 1.07585 0.00069 1.07654
H 6 0.43198 0.00000 0.56574 0.00228 0.56802
B 7 0.74696 1.99917 2.23867 0.01521 4.25304
B 8 0.74698 1.99917 2.23865 0.01520 4.25302
B 9 0.74698 1.99917 2.23865 0.01520 4.25302
N 10 -1.10242 1.99943 6.09821 0.00478 8.10242
N 11 -1.10240 1.99943 6.09820 0.00478 8.10240
N 12 -1.10241 1.99943 6.09821 0.00478 8.10241
=======================================================================

==== bonding analysis ====

==== aromaticity ====

File:Emw15 BH3 MOdiagram.png

2018-05-17T22:41:31Z

Emw15:

User:Emw15

2018-05-17T14:13:47Z

Emw15: /* BBr3 */

== Inorganic Computational Labs ==
(p. Hunt)

=== AX3 ===

==== BH3 ====

===== First optimisation =====

[[File:EMW15_BH3_OPT.LOG]]

Item table:
Item Value Threshold Converged?
Maximum Force 0.000350 0.000450 YES
RMS Force 0.000178 0.000300 YES
Maximum Displacement 0.000960 0.001800 YES
RMS Displacement 0.000608 0.001200 YES
Predicted change in Energy=-4.408011D-07
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1732 -DE/DX = -0.0002 !
! R2 R(1,3) 1.1723 -DE/DX = 0.0004 !
! R3 R(1,4) 1.1732 -DE/DX = -0.0002 !
! A1 A(2,1,3) 120.0012 -DE/DX = 0.0 !
! A2 A(2,1,4) 120.0016 -DE/DX = 0.0 !
! A3 A(3,1,4) 119.9972 -DE/DX = 0.0 !
! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 !
--------------------------------------------------------------------------------

Energy Graph:
[[File:Emw15 BH3 optimisation 1.jpg]]

RMS Gradient Norm:
[[File:Emw15 BH3 optimisation 1 rms.jpg]]

===== 6-31G optimisation =====

[[File:EMW15_BH3_SYM_OPT.LOG ‎]]

Item Table:
Item Value Threshold Converged?
Maximum Force 0.000203 0.000450 YES
RMS Force 0.000098 0.000300 YES
Maximum Displacement 0.000653 0.001800 YES
RMS Displacement 0.000415 0.001200 YES
Predicted change in Energy=-1.436188D-07
Optimization completed.
-- Stationary point found.
----------------------------

Summary Table:
[[File:Emw15SummaryBH3 g631dp.png]]

===== frequency =====

[[File:EMW15_BH3_FREQ.LOG]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EMW15_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Emw15summary BH3 Freq.png]]

Full mass-weighted force constant matrix:
Low frequencies --- -0.2456 -0.1129 -0.0054 44.0270 45.1846 45.1853
Low frequencies --- 1163.6049 1213.5924 1213.5951
Diagonal vibrational polarizability:
0.7195224 0.7194221 1.8382230
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1 2 3
A2" E' E'
Frequencies -- 1163.6049 1213.5924 1213.5951
Red. masses -- 1.2531 1.1072 1.1072
Frc consts -- 0.9996 0.9607 0.9607
IR Inten -- 92.4860 14.0835 14.0871
Atom AN X Y Z X Y Z X Y Z
1 5 0.00 0.00 0.16 0.00 0.10 0.00 -0.10 0.00 0.00
2 1 0.00 0.00 -0.57 0.00 0.08 0.00 0.81 0.00 0.00
3 1 0.00 0.00 -0.57 -0.39 -0.59 0.00 0.14 0.39 0.00
4 1 0.00 0.00 -0.57 0.39 -0.59 0.00 0.14 -0.39 0.00
4 5 6
A1' E' E'
Frequencies -- 2580.1517 2713.1166 2713.1178
Red. masses -- 1.0078 1.1273 1.1273
Frc consts -- 3.9530 4.8893 4.8893
IR Inten -- 0.0000 126.4041 126.3946
Atom AN X Y Z X Y Z X Y Z
1 5 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.11 0.00
2 1 0.00 0.58 0.00 0.02 0.00 0.00 0.00 -0.81 0.00
3 1 0.50 -0.29 0.00 -0.60 0.36 0.00 0.36 -0.19 0.00
4 1 -0.50 -0.29 0.00 -0.60 -0.36 0.00 -0.36 -0.19 0.00

Vibrational Modes:
6 as expected!
[[File:Emw15BH3 vib modes.png]]

IR Spectrum:

[[File:Emw15 BH3 freq displacement vectors graph.jpg]]

===== MOs of BH3 =====

INSERT MO

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

==== Key information for NH3 ====

[[File:EMW15_NH3_OPT.LOG]]

[[File:Emw15 NH3 optsummarytable.png]]

Relevant information from item table:
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
Predicted change in Energy=-9.844518D-11
Optimization completed.
-- Stationary point found.
----------------------------

Frequency analysis:

[[File:EMW15_NH3_FREQ.LOG]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EMW15_NH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

Low frequencies --- -8.5223 -8.4750 -0.0029 0.0335 0.1918 26.4067
Low frequencies --- 1089.7616 1694.1862 1694.1866

[[File:Emw15 NH3 freqsummarytable.png]]

==== NH3BH3 ====

===== Key information for NH3BH3 =====

[[File:EMW15_NH3BH3_OPT.LOG ‎]]

[[File:Emw15 NH3BH3 optsummarytable.png]]

note before moving on to frequency analysis, constrain point group to c3v.

Item Value Threshold Converged?
Maximum Force 0.000189 0.000450 YES
RMS Force 0.000050 0.000300 YES
Maximum Displacement 0.000884 0.001800 YES
RMS Displacement 0.000308 0.001200 YES
Predicted change in Energy=-1.603063D-07
Optimization completed.
-- Stationary point found.
----------------------------

Frequency analysis:

[[File:EMW15_NH3BH3_FREQ.LOG]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EMW15_NH3BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

Low frequencies --- -19.0249 -0.0628 -0.0410 0.0482 15.1389 15.3494
Low frequencies --- 262.7369 632.6342 639.0151

[[File:Emw15_NH3BH3_freqsummarytable.png]]

===== Answers to questions =====

E(NH3)=
E(BH3)=
E(NH3BH3)=
then report the association energy first in AU and then converted to kJ/mol ΔE=E(NH3BH3)-[E(NH3)+E(BH3)]

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?

==== BBr3 ====

Link to your completed B3LYP/6-31G(d,p)LANL2DZ BBr3 frequency file on your wiki via a DSpace link
Include all the standard information for BBr3 in your wiki

{{DOI|10042/202417}}

[[File:EMW15_BBr3_optsum.png]]

Item Value Threshold Converged?
Maximum Force 0.000008 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000023 0.001200 YES
Predicted change in Energy=-4.027594D-10
Optimization completed.
-- Stationary point found.
----------------------------

'''Frequency analysis for BBr3'''

[[File:EMW15_BBR3_FREQ.LOG]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EMW15_BBR3_FREQ.LOG </uploadedFileContents>
</jmolApplet></jmol>

Low frequencies --- -0.0137 -0.0064 -0.0047 2.4315 2.4315 4.8421
Low frequencies --- 155.9631 155.9651 267.7052

=== Project: Aromaticity ===

==== benzene ====

[[File:EMW15_BENZENE_OPT.LOG]]

[[File:Emw15_benzene_optsum.png]]

Item Value Threshold Converged?
Maximum Force 0.000198 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.000849 0.001800 YES
RMS Displacement 0.000305 0.001200 YES
Predicted change in Energy=-4.741875D-07
Optimization completed.
-- Stationary point found.
----------------------------
'''Benzene Frequency analysis:'''
[[File:EMW15_BENZENE_FREQUENCY.LOG ‎]]

Low frequencies --- -0.0002 0.0004 0.0008 53.3358 56.8939 57.4988
Low frequencies --- 421.7957 421.8978 626.1055

==== borazine ====

[[File:EMW15_BORAZINE_OPT.LOG]]

[[File:Emw15_borazine_optsum.png]]

Item Value Threshold Converged?
Maximum Force 0.000085 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000243 0.001800 YES
RMS Displacement 0.000077 0.001200 YES
Predicted change in Energy=-9.288705D-08
Optimization completed.
-- Stationary point found.
----------------------------

'''Borazine frequency analysis:'''
[[File:EMW15_BORAZINE_FREQ.LOG ‎]]

Low frequencies --- -13.6263 -7.3156 -0.0004 0.0006 0.0009 11.8128
Low frequencies --- 288.6704 290.1363 404.2329

==== Benzene and Borazine charge analysis ====

Benzene:

[[File:Emw15 benzene chargedist.png]]

Summary of Natural Population Analysis:

Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
C 1 -0.24015 1.99908 4.22747 0.01360 6.24015
C 2 -0.24020 1.99908 4.22752 0.01360 6.24020
C 3 -0.24016 1.99908 4.22749 0.01360 6.24016
C 4 -0.24015 1.99908 4.22748 0.01360 6.24015
C 5 -0.24021 1.99908 4.22753 0.01360 6.24021
C 6 -0.24016 1.99908 4.22748 0.01360 6.24016
H 7 0.24017 0.00000 0.75841 0.00142 0.75983
H 8 0.24016 0.00000 0.75842 0.00142 0.75984
H 9 0.24018 0.00000 0.75840 0.00142 0.75982
H 10 0.24018 0.00000 0.75840 0.00142 0.75982
H 11 0.24017 0.00000 0.75841 0.00142 0.75983
H 12 0.24017 0.00000 0.75841 0.00142 0.75983

Borazine:

[[File:Emw15 borazine chargedist.png]]

Summary of Natural Population Analysis:

Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
H 1 -0.07654 0.00000 1.07585 0.00069 1.07654
H 2 0.43199 0.00000 0.56573 0.00228 0.56801
H 3 -0.07654 0.00000 1.07585 0.00069 1.07654
H 4 0.43199 0.00000 0.56573 0.00228 0.56801
H 5 -0.07654 0.00000 1.07585 0.00069 1.07654
H 6 0.43198 0.00000 0.56574 0.00228 0.56802
B 7 0.74696 1.99917 2.23867 0.01521 4.25304
B 8 0.74698 1.99917 2.23865 0.01520 4.25302
B 9 0.74698 1.99917 2.23865 0.01520 4.25302
N 10 -1.10242 1.99943 6.09821 0.00478 8.10242
N 11 -1.10240 1.99943 6.09820 0.00478 8.10240
N 12 -1.10241 1.99943 6.09821 0.00478 8.10241
=======================================================================

==== bonding analysis ====

==== aromaticity ====

User:Emw15

Emw15: /* Key information for NH3BH3 */