Difference between revisions of "Milmindani"

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Line 21: Line 21:
  
  
−
== BH<sub>3</sub> Molecule ==
+
 
−
===Calculation Data===
+
== NH<sub>3</sub>BH<sub>3</sub> Molecule ==
 +
===calculation data===
 
{| class="wikitable"
 
{| class="wikitable"
−
|name of submitted log file || BH3 Optimisation DM.log
+
|name of submitted log file || NH3BH3_Optimisation_Log_File.log.log
 
|-
 
|-
−
|molecule || BH<sub>3</sub>
+
|molecule || NH<sub>3</sub>BH<sub>3</sub>
 
|-
 
|-
 
|method || B3LYP
 
|method || B3LYP
Line 34: Line 35:
 
|basis set || 6-31G(d,p)
 
|basis set || 6-31G(d,p)
 
|-
 
|-
−
|final energy|| -26.615324
+
|final energy|| -83.224689
 
|-
 
|-
−
|RMS gradient ||0.000002
+
|RMS gradient ||0.000001
 
|-
 
|-
−
|point group || D3H
+
|point group || C1
 
|-
 
|-
 
|Confirmed it is Minima || Yes
 
|Confirmed it is Minima || Yes
 
|}
 
|}
  
−
[[File:BH3 Molecule Image.PNG|450px]]
+
[[File:NH3BH3 Molecule Image.PNG|450px]]
  
−
[[Media:BH3_Optimisation_Log_File.log.log]]
+
[[Media:NH3BH3_Optimisation_Log_File.log.log]]
  
 
<jmol><jmolApplet>
 
<jmol><jmolApplet>
Line 51: Line 52:
 
<color>black</color>
 
<color>black</color>
 
<size>200</size>
 
<size>200</size>
−
<uploadedFileContents>BH3_Optimisation_Log_File.log.log</uploadedFileContents>
+
<uploadedFileContents>NH3BH3_Optimisation_Log_File.log.log</uploadedFileContents>
 
</jmolApplet></jmol>
 
</jmolApplet></jmol>
  
Line 57: Line 58:
 
<pre>
 
<pre>
 
  Item              Value    Threshold  Converged?
 
  Item              Value    Threshold  Converged?
−
  Maximum Force            0.000004     0.000015    YES
+
  Maximum Force            0.000002     0.000015    YES
−
  RMS    Force            0.000003     0.000010    YES
+
  RMS    Force            0.000001     0.000010    YES
−
  Maximum Displacement    0.000017     0.000060    YES
+
  Maximum Displacement    0.000041     0.000060    YES
−
  RMS    Displacement    0.000011     0.000040    YES
+
  RMS    Displacement    0.000020     0.000040    YES
  
 
</pre>
 
</pre>
Line 66: Line 67:
 
===Important geometric parameters===
 
===Important geometric parameters===
 
Optimised bond distance and angle for  BH<sub>3</sub><br>
 
Optimised bond distance and angle for  BH<sub>3</sub><br>
−
Bond Distance: r(N-F)=1.19200&Acirc;<br>
+
Bond Distance: r(N-H)=1.01847&Acirc;<br>
−
Bond Angle (N-F): 120&deg;<br>
+
Bond Distance: r(B-H)=1.20977&Acirc;<br>
−
Low frequencies --- -11.6940  -11.6861   -6.5543   -0.0002   0.0280   0.4289<br>
+
Bond Distance: r(B-N)=1.66771&Acirc;<br>
−
Low frequencies --- 1162.9745 1213.1390 1213.1392<br>
+
 
 +
Bond Angle (N-H): 107.88&deg;<br>
 +
Bond Angle (B-H): 113.88&deg;<br>
 +
Low frequencies ---   -3.6199  -0.0014   -0.0010   -0.0009   2.3908   4.5604
 +
Low frequencies --- 263.4365  632.9747  638.4332<br>
  
 
{| class="wikitable"
 
{| class="wikitable"
−
|Mode || 1 || 2 || 3 || 4 || 5 || 6
+
|Mode || 1 || 2 || 3 || 4 || 5 || 6 || 7 || 8 || 9 || 10 || 11 || 12 || 13 || 14 || 15 || 16 || 17 || 18 ||
 
|-
 
|-
−
|wavenumber (cm<sub>-1</sub>) || 1162.9745 || 1213.1390 || 1213.1392 || 2582.5813 || 2715.7180|| 2715.7189
+
|wavenumber (cm<sub>-1</sub>) || 263.4365 || 632.9747 || 638.4332 || 638.5054 || 1069.1617|| 1069.1617 || 1196.1866|| 1203.5225|| 1203.5771|| 1328.8170|| 1676.0434|| 1676.0577|| 2471.9811|| 2532.0716||  2532.0950|| 3464.1021|| 3581.1459|| 3581.1541 ||
 
|-
 
|-
−
|Symmetry || A<sub>2</sub>" || E' || E' || A<sub>1</sub>' || E' || E'
+
|Symmetry || A || A || A || A || A || A || A || A || A || A || A || A || A || A || A || A || A || A ||
 
|-
 
|-
−
|intensity (arbitrary units) ||92.5282 || 14.0550||14.0544||0.0000||126.3320|| 126.3260
+
|intensity (arbitrary units) || 0.0000 || 14.0108 || 3.5475 || 3.5464 || 40.5051 || 40.5105 || 108.9677 || 3.4694 || 3.4694 || 113.6226 || 27.5645 || 27.5669 || 67.2027 || 231.2478 || 231.2478 || 2.5113 || 27.9556 || 27.9571 ||
 
|}
 
|}
  
−
[[File:BH3 Molecule IR Spectrum DM.PNG|600px]]
+
[[File:NH3BH3 Molecule Image.PNG|600px]]
−
[[File:BH3 Molecule Charge Analysis DM.PNG|600px]]
+
[[File:NH3BH3 Molecule Charge Analysis DM.PNG|600px]]
−
[[File:BH3 Molecule Charge Analysis Legend DM.PNG|300px]]
+
[[File:NH3BH3 Molecule Charge Analysis Legend DM.PNG|300px]]
  
  
−
 
+
== BH<sub>3</sub> Molecule ==
−
 
+
===Calculation Data===
−
== NH<sub>3</sub>BH<sub>3</sub> Molecule ==
 
−
===calculation data===
 
 
{| class="wikitable"
 
{| class="wikitable"
−
|name of submitted log file || NH3BH3_Optimisation_Log_File.log.log
+
|name of submitted log file || BH3 Optimisation DM.log
 
|-
 
|-
−
|molecule || NH<sub>3</sub>BH<sub>3</sub>
+
|molecule || BH<sub>3</sub>
 
|-
 
|-
 
|method || B3LYP
 
|method || B3LYP
Line 101: Line 104:
 
|basis set || 6-31G(d,p)
 
|basis set || 6-31G(d,p)
 
|-
 
|-
−
|final energy|| -83.224689
+
|final energy|| -26.615324
 
|-
 
|-
−
|RMS gradient ||0.000001
+
|RMS gradient ||0.000002
 
|-
 
|-
−
|point group || C1
+
|point group || D3H
 
|-
 
|-
 
|Confirmed it is Minima || Yes
 
|Confirmed it is Minima || Yes
 
|}
 
|}
  
−
[[File:NH3BH3 Molecule Image.PNG|450px]]
+
[[File:BH3 Molecule Image.PNG|450px]]
  
−
[[Media:NH3BH3_Optimisation_Log_File.log.log]]
+
[[Media:BH3_Optimisation_Log_File.log.log]]
  
 
<jmol><jmolApplet>
 
<jmol><jmolApplet>
Line 118: Line 121:
 
<color>black</color>
 
<color>black</color>
 
<size>200</size>
 
<size>200</size>
−
<uploadedFileContents>NH3BH3_Optimisation_Log_File.log.log</uploadedFileContents>
+
<uploadedFileContents>BH3_Optimisation_Log_File.log.log</uploadedFileContents>
 
</jmolApplet></jmol>
 
</jmolApplet></jmol>
  
Line 124: Line 127:
 
<pre>
 
<pre>
 
  Item              Value    Threshold  Converged?
 
  Item              Value    Threshold  Converged?
−
  Maximum Force            0.000002     0.000015    YES
+
  Maximum Force            0.000004     0.000015    YES
−
  RMS    Force            0.000001     0.000010    YES
+
  RMS    Force            0.000003     0.000010    YES
−
  Maximum Displacement    0.000041     0.000060    YES
+
  Maximum Displacement    0.000017     0.000060    YES
−
  RMS    Displacement    0.000020     0.000040    YES
+
  RMS    Displacement    0.000011     0.000040    YES
  
 
</pre>
 
</pre>
Line 133: Line 136:
 
===Important geometric parameters===
 
===Important geometric parameters===
 
Optimised bond distance and angle for  BH<sub>3</sub><br>
 
Optimised bond distance and angle for  BH<sub>3</sub><br>
−
Bond Distance: r(N-H)=1.01847&Acirc;<br>
+
Bond Distance: r(N-F)=1.19200&Acirc;<br>
−
Bond Distance: r(B-H)=1.20977&Acirc;<br>
+
Bond Angle (N-F): 120&deg;<br>
−
Bond Distance: r(B-N)=1.66771&Acirc;<br>
+
Low frequencies --- -11.6940  -11.6861   -6.5543   -0.0002   0.0280   0.4289<br>
−
 
+
Low frequencies --- 1162.9745 1213.1390 1213.1392<br>
−
Bond Angle (N-H): 107.88&deg;<br>
 
−
Bond Angle (B-H): 113.88&deg;<br>
 
−
Low frequencies ---   -3.6199  -0.0014   -0.0010   -0.0009   2.3908   4.5604
 
−
Low frequencies --- 263.4365  632.9747  638.4332<br>
 
  
 
{| class="wikitable"
 
{| class="wikitable"
−
|Mode || 1 || 2 || 3 || 4 || 5 || 6 || 7 || 8 || 9 || 10 || 11 || 12 || 13 || 14 || 15 || 16 || 17 || 18 ||
+
|Mode || 1 || 2 || 3 || 4 || 5 || 6
 
|-
 
|-
−
|wavenumber (cm<sub>-1</sub>) || 263.4365 || 632.9747 || 638.4332 || 638.5054 || 1069.1617|| 1069.1617 || 1196.1866|| 1203.5225|| 1203.5771|| 1328.8170|| 1676.0434|| 1676.0577|| 2471.9811|| 2532.0716||  2532.0950|| 3464.1021|| 3581.1459|| 3581.1541 ||
+
|wavenumber (cm<sub>-1</sub>) || 1162.9745 || 1213.1390 || 1213.1392 || 2582.5813 || 2715.7180|| 2715.7189
 
|-
 
|-
−
|Symmetry || A || A || A || A || A || A || A || A || A || A || A || A || A || A || A || A || A || A ||
+
|Symmetry || A<sub>2</sub>" || E' || E' || A<sub>1</sub>' || E' || E'
 
|-
 
|-
−
|intensity (arbitrary units) || 0.0000 || 14.0108 || 3.5475 || 3.5464 || 40.5051 || 40.5105 || 108.9677 || 3.4694 || 3.4694 || 113.6226 || 27.5645 || 27.5669 || 67.2027 || 231.2478 || 231.2478 || 2.5113 || 27.9556 || 27.9571 ||
+
|intensity (arbitrary units) ||92.5282 || 14.0550||14.0544||0.0000||126.3320|| 126.3260
 
|}
 
|}
  
−
[[File:NH3BH3 Molecule Image.PNG|600px]]
+
[[File:BH3 Molecule IR Spectrum DM.PNG|600px]]
−
[[File:NH3BH3 Molecule Charge Analysis DM.PNG|600px]]
+
[[File:BH3 Molecule Charge Analysis DM.PNG|600px]]
−
[[File:NH3BH3 Molecule Charge Analysis Legend DM.PNG|300px]]
+
[[File:BH3 Molecule Charge Analysis Legend DM.PNG|300px]]
 +
 
  
  

Revision as of 05:23, 13 May 2026

Me3NH-Cl Molecule

Calculation Data

Bond Energy Calculations NH3BH3

Calculation Data

E(NH3) -56.557769 AU
E(BH3) -26.615324 AU
E(NH3BH3) -83.224689 AU
ΔE AU) E(NH3BH3)-[E(NH3)+E(BH3)] = -83.224689 - (-56.557769+-26.615324) = -0.051596AU
ΔE Kj/mol) -0.051596AU * 2625.4999 kJ/mol = 1 a.u. = -135.46529284 kJ/mol



NH3BH3 Molecule

calculation data

name of submitted log file NH3BH3_Optimisation_Log_File.log.log
molecule NH3BH3
method B3LYP
calculation method RB3LYP
basis set 6-31G(d,p)
final energy -83.224689
RMS gradient 0.000001
point group C1
Confirmed it is Minima Yes

NH3BH3 Molecule Image.PNG

Media:NH3BH3_Optimisation_Log_File.log.log

rotateable 3D Jmol image BH

Item Table

 Item               Value     Threshold  Converged?
 Maximum Force            0.000002     0.000015     YES
 RMS     Force            0.000001     0.000010     YES
 Maximum Displacement     0.000041     0.000060     YES
 RMS     Displacement     0.000020     0.000040     YES

Important geometric parameters

Optimised bond distance and angle for BH3
Bond Distance: r(N-H)=1.01847Â
Bond Distance: r(B-H)=1.20977Â
Bond Distance: r(B-N)=1.66771Â

Bond Angle (N-H): 107.88°
Bond Angle (B-H): 113.88°

Low frequencies ---   -3.6199   -0.0014   -0.0010   -0.0009    2.3908    4.5604
Low frequencies ---  263.4365  632.9747  638.4332
Mode 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18
wavenumber (cm-1) 263.4365 632.9747 638.4332 638.5054 1069.1617 1069.1617 1196.1866 1203.5225 1203.5771 1328.8170 1676.0434 1676.0577 2471.9811 2532.0716 2532.0950 3464.1021 3581.1459 3581.1541
Symmetry A A A A A A A A A A A A A A A A A A
intensity (arbitrary units) 0.0000 14.0108 3.5475 3.5464 40.5051 40.5105 108.9677 3.4694 3.4694 113.6226 27.5645 27.5669 67.2027 231.2478 231.2478 2.5113 27.9556 27.9571

NH3BH3 Molecule Image.PNG NH3BH3 Molecule Charge Analysis DM.PNG NH3BH3 Molecule Charge Analysis Legend DM.PNG


BH3 Molecule

Calculation Data

name of submitted log file BH3 Optimisation DM.log
molecule BH3
method B3LYP
calculation method RB3LYP
basis set 6-31G(d,p)
final energy -26.615324
RMS gradient 0.000002
point group D3H
Confirmed it is Minima Yes

BH3 Molecule Image.PNG

Media:BH3_Optimisation_Log_File.log.log

rotateable 3D Jmol image BH

Item Table

 Item               Value     Threshold  Converged?
 Maximum Force            0.000004     0.000015     YES
 RMS     Force            0.000003     0.000010     YES
 Maximum Displacement     0.000017     0.000060     YES
 RMS     Displacement     0.000011     0.000040     YES

Important geometric parameters

Optimised bond distance and angle for BH3
Bond Distance: r(N-F)=1.19200Â
Bond Angle (N-F): 120°
Low frequencies --- -11.6940 -11.6861 -6.5543 -0.0002 0.0280 0.4289
Low frequencies --- 1162.9745 1213.1390 1213.1392

Mode 1 2 3 4 5 6
wavenumber (cm-1) 1162.9745 1213.1390 1213.1392 2582.5813 2715.7180 2715.7189
Symmetry A2" E' E' A1' E' E'
intensity (arbitrary units) 92.5282 14.0550 14.0544 0.0000 126.3320 126.3260

BH3 Molecule IR Spectrum DM.PNG BH3 Molecule Charge Analysis DM.PNG BH3 Molecule Charge Analysis Legend DM.PNG



NH3 Molecule

calculation data

name of submitted log file NH3 Optimisation DM.log
molecule NH3
method RB3LYP
basis set 6-31G(d,p)
final energy -56.557769
RMS gradient 0.000000
point group C3V

Item Table

 Item               Value     Threshold  Converged?
 Maximum Force            0.000000     0.000015     YES
 RMS     Force            0.000000     0.000010     YES
 Maximum Displacement     0.000003     0.000060     YES
 RMS     Displacement     0.000001     0.000040     YES

NH3 Image1DM.png

Media:BH3_Optimisation_Log_File.log.log

rotateable 3D Jmol image NH


Important geometric parameters

Optimised bond distance and angle for NH3
Bond Distance: r(N-H)=1.01797Â
Bond Angle: 37.12783°

Low frequencies --- -5.6864 -3.6131 -3.6124 0.0017 0.0048 0.0162
Low frequencies --- 1089.3674 1693.9284 1693.9284

Mode 1 2 3 4 5 6
wavenumber (cm-1) 1089.3674 1693.9284 1693.9284 3461.3788 3589.9285 3589.9285
Symmetry A1 E E A1 E E
intensity (arbitrary units) 145.4277 13.5571 13.5572 1.0593 0.2699 0.2699

NH3 Image2 IRSpectra DM.png NH3 Image3 Charges DM.PNG NH3 Image4 ChargesTable DM.PNG

Charges N-Atom H-Atom H-Atom H-Atom
Charge -1.125 0.375 0.375 0.375

Project Molecule N2F2

calculation data

name of submitted log file N2F2 MOLECULE 1 DM.log
molecule N2F2
method RB3LYP
basis set 6-31G(d,p)
final energy -309.012413
RMS gradient 0.000000
point group C2V

Item Table

 Item               Value     Threshold  Converged?
 Maximum Force            0.000001     0.000015     YES
 RMS     Force            0.000000     0.000010     YES
 Maximum Displacement     0.000001     0.000060     YES
 RMS     Displacement     0.000001     0.000040     YES

N2F2 Image1DM.PNG

Media:N2F2 MOLECULE 1 DM.LOG

rotateable 3D Jmol image Nf


Important geometric parameters

Optimised bond distance and angle for NH3
Bond Distance: r(N-F)=1.28000Â
Bond Distance: r(N=N)=1.23200Â
Bond Angle (N-F): 120°

Low frequencies --- 0.0013 0.0015 0.0017 3.2233 4.3533 5.0998
Low frequencies --- 347.8772 561.2472 771.6105

Mode 1 2 3 4 5 6
wavenumber (cm-1) 347.8772 561.2472 771.6105 949.4548 987.2543 1636.6075
Symmetry A1 A2 B2 A1 B2 A1
intensity (arbitrary units) 0.6108 0.0000 74.7044 75.4125 81.1265 20.5391

N2F2 Image2 IRSpectra DM.PNG N2F2 Image3 Charges DM.PNG N2F2 Image4 ChargesTable DM.PNG

Charges N-Atom F-Atom N-Atom F-Atom
Charge 0.191 -0.191 0.191 -0.191


Questions:

the molecule from the log file does not have bonds between the F and N atoms, what is going on here?
It does have bonds, you just need to change the number from 8 to 1 or 2 to see where the animation connects the bond together.


IR analysis

how many vibrations are expected from the 3N-6 rule?

The 3N-6 rule, calculates the number of vibrational modes in the molecule where N=the total number of atoms. As N2F2 has 4 atoms, N=4. So 3*(4)-6 = 6 vibrational modes are present in N2F2.

why are there only 4 peaks in the IR spectrum?
The molecule is symmetrical so although there are 6 vibrational modes, only 4 modes are visible because the symmetry of the molecule cancels dipole so they do not show up in an IR spectrum.


which vibration is the asymmetric N-F stretch?
The vibration at 775 cm-1 is the asymmetric N-F stretch.

what is the nature of the highest energy vibration?
This is the N=N stretch located at 1640 cm-1. The peak is small which is due to the tight N=N bond not moving that much.

MO analysis:

which MOs are core orbital MOs?
The 1S orbitals of both F atoms and the 1s orbitals of both N atoms. MO's 1-4.

provide a picture of MO 9 and beside it draw the LCAO diagram

N2F2 Image5 MO9 DM.PNG IMG 7525.jpg

Lab1 Marking

It's good that you have a working wiki. However, your reported image and charges of N2F2 do not correspond to an optimised structure. Don't forget to consider the accuracy to which you report your data the next time. If you have any queries, please contact Prof. Hunt.

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