View source for EX3 section BC2116

== Boron Hydride (BH3) ==

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

==== Summary table:====

[[File:BH3G3-21OPTIMIZATION.PNG]]

==== Item table: ====
<pre>
          Item               Value     Threshold  Converged?
 Maximum Force            0.000203     0.000450     YES
 RMS     Force            0.000098     0.000300     YES
 Maximum Displacement     0.000867     0.001800     YES
 RMS     Displacement     0.000415     0.001200     YES
 Predicted change in Energy=-1.436186D-07
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1928         -DE/DX =   -0.0002              !
 ! R2    R(1,3)                  1.1926         -DE/DX =   -0.0002              !
 ! R3    R(1,4)                  1.1924         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              120.0146         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              119.9864         -DE/DX =    0.0                 !
 ! A3    A(3,1,4)              119.999          -DE/DX =    0.0                 !
 ! D1    D(2,1,4,3)            180.0            -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 
</pre>

==== log file: ====
[[File:BH3 OPTIMIZATION.LOG]]
 
==== 3D model: ====

<jmol><jmolApplet>
  <title>test molecule</title>
  <color>black</color>
  <size>200</size>
  <uploadedFileContents>BH3 OPTIMIZATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

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

==== Summary table:====

[[File:BH3G6-31OPTIMIZATION.PNG]]

==== Item table: ====
<pre>
         Item               Value     Threshold  Converged?
 Maximum Force            0.000203     0.000450     YES
 RMS     Force            0.000098     0.000300     YES
 Maximum Displacement     0.000867     0.001800     YES
 RMS     Displacement     0.000415     0.001200     YES
 Predicted change in Energy=-1.436134D-07
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1928         -DE/DX =   -0.0002              !
 ! R2    R(1,3)                  1.1926         -DE/DX =   -0.0002              !
 ! R3    R(1,4)                  1.1924         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              120.0146         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              119.9864         -DE/DX =    0.0                 !
 ! A3    A(3,1,4)              119.999          -DE/DX =    0.0                 !
 ! D1    D(2,1,4,3)            180.0            -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
</pre>

==== log file: ====
[[File:BH3 OPTIMIZATION 1.LOG]]

==== 3D model: ====

<jmol><jmolApplet>
  <title>test molecule</title>
  <color>black</color>
  <size>200</size>
  <uploadedFileContents>BH3 OPTIMIZATION 1.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== B3LYP/6-31G level D3H Optimization===

==== Summary table:====

[[File:BH3D3HOPTIMIZATION.PNG]]

==== Item table: ====
<pre>
         Item               Value     Threshold  Converged?
 Maximum Force            0.000192     0.000450     YES
 RMS     Force            0.000126     0.000300     YES
 Maximum Displacement     0.000763     0.001800     YES
 RMS     Displacement     0.000500     0.001200     YES
 Predicted change in Energy=-2.201121D-07
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1927         -DE/DX =   -0.0002              !
 ! R2    R(1,3)                  1.1927         -DE/DX =   -0.0002              !
 ! R3    R(1,4)                  1.1927         -DE/DX =   -0.0002              !
 ! A1    A(2,1,3)              120.0            -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              120.0            -DE/DX =    0.0                 !
 ! A3    A(3,1,4)              120.0            -DE/DX =    0.0                 !
 ! D1    D(2,1,4,3)            180.0            -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
</pre>

==== log file: ====
[[File:OSCAR BH3 SYM OPT REPORT.LOG]]

==== 3D model: ====

<jmol><jmolApplet>
  <title>test molecule</title>
  <color>black</color>
  <size>200</size>
  <uploadedFileContents>OSCAR BH3 SYM OPT REPORT.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[User:Ng611|Ng611]] ([[User talk:Ng611|talk]]) 23:17, 15 May 2018 (BST) It's good that you're trying to be thorough by including the results of your pre optimisation calculation, but we don't need to see this, just the results of your final calculation.

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

==== Summary table:====

[[File:BH3FREQOPTIMIZATION.PNG]]

==== Item table: ====
<pre>
         Item               Value     Threshold  Converged?
 Maximum Force            0.000189     0.000450     YES
 RMS     Force            0.000095     0.000300     YES
 Maximum Displacement     0.000746     0.001800     YES
 RMS     Displacement     0.000373     0.001200     YES
 Predicted change in Energy=-2.116143D-07
 Optimization completed.
    -- Stationary point found.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
</pre>

==== low frequencies ====
<pre>
 Low frequencies --- 1163.7209 1213.6704 1213.6731
 Diagonal vibrational polarizability:
        0.7197914       0.7196912       1.8376208
 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 --   1163.7209              1213.6704              1213.6731
 Red. masses --      1.2531                 1.1072                 1.1072
 Frc consts  --      0.9998                 0.9609                 0.9609
 IR Inten    --     92.4742                14.0889                14.0925
  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
</pre>

[[User:Ng611|Ng611]] ([[User talk:Ng611|talk]]) 21:04, 17 May 2018 (BST) There should be two lines of frequency data reported -- one line for low frequencies close to and potentially less than 0 and another for 'higher' low frequencies. You've included the latter of the two above, but not the former.

==== log file: ====
[[File:OSCAR BH3 FREQ.LOG]]

==== 3D model: ====

<jmol><jmolApplet>
  <title>test molecule</title>
  <color>black</color>
  <size>200</size>
  <uploadedFileContents>OSCAR BH3 FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== BH3 Molecular Orbitals (LCAO and Gaussian) ===
[[File:MO Gaussview.PNG]]

Significant difference between Gaussview and LCAO molecular orbitals, Gaussian orbitals seemed to be in the wrong order. This shows that although Gaussian program could produce good prediction of MO shapes, however sometimes it would fail to order them correctly. This was not an isolated incidence, other people had also encountered the same issue with their programs, and each error produced different orders.

=== BH3NH3 reaction enthalpy calculation ===
==== BH3NH3 summary table ====
[[File:BH3NH3FREQOPTIMIZATION.PNG]]

==== Item table ====
<pre>
         Item               Value     Threshold  Converged?
 Maximum Force            0.000233     0.000450     YES
 RMS     Force            0.000083     0.000300     YES
 Maximum Displacement     0.001351     0.001800     YES
 RMS     Displacement     0.000417     0.001200     YES
 Predicted change in Energy=-5.216895D-07
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,7)                  1.0184         -DE/DX =    0.0                 !
 ! R2    R(2,7)                  1.0184         -DE/DX =    0.0                 !
 ! R3    R(3,7)                  1.0184         -DE/DX =    0.0                 !
 ! R4    R(4,8)                  1.2103         -DE/DX =   -0.0002              !
 ! R5    R(5,8)                  1.2103         -DE/DX =   -0.0002              !
 ! R6    R(6,8)                  1.2103         -DE/DX =   -0.0002              !
 ! R7    R(7,8)                  1.6671         -DE/DX =    0.0001              !
 ! A1    A(1,7,2)              107.9016         -DE/DX =    0.0                 !
 ! A2    A(1,7,3)              107.9016         -DE/DX =    0.0                 !
 ! A3    A(1,7,8)              110.9986         -DE/DX =    0.0                 !
 ! A4    A(2,7,3)              107.9016         -DE/DX =    0.0                 !
 ! A5    A(2,7,8)              110.9986         -DE/DX =    0.0                 !
 ! A6    A(3,7,8)              110.9986         -DE/DX =    0.0                 !
 ! A7    A(4,8,5)              113.857          -DE/DX =    0.0                 !
 ! A8    A(4,8,6)              113.857          -DE/DX =    0.0                 !
 ! A9    A(4,8,7)              104.6185         -DE/DX =    0.0                 !
 ! A10   A(5,8,6)              113.857          -DE/DX =    0.0                 !
 ! A11   A(5,8,7)              104.6185         -DE/DX =    0.0                 !
 ! A12   A(6,8,7)              104.6185         -DE/DX =    0.0                 !
 ! D1    D(1,7,8,4)            179.9824         -DE/DX =    0.0                 !
 ! D2    D(1,7,8,5)            -60.0176         -DE/DX =    0.0                 !
 ! D3    D(1,7,8,6)             59.9824         -DE/DX =    0.0                 !
 ! D4    D(2,7,8,4)             59.9824         -DE/DX =    0.0                 !
 ! D5    D(2,7,8,5)            179.9824         -DE/DX =    0.0                 !
 ! D6    D(2,7,8,6)            -60.0176         -DE/DX =    0.0                 !
 ! D7    D(3,7,8,4)            -60.0176         -DE/DX =    0.0                 !
 ! D8    D(3,7,8,5)             59.9824         -DE/DX =    0.0                 !
 ! D9    D(3,7,8,6)            179.9824         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
</pre>

==== Low Frequencies ====
<pre>
 Low frequencies ---   -0.0641   -0.0630   -0.0073   16.6819   16.6931   41.4307
 Low frequencies ---  265.4200  634.4478  639.9302
 Diagonal vibrational polarizability:
        2.5473263       2.5473375       5.0085052
 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
                      A                      A                      E
 Frequencies --    265.4074               634.4478               639.9299
 Red. masses --      1.0078                 4.9892                 1.0452
 Frc consts  --      0.0418                 1.1832                 0.2522
 IR Inten    --      0.0000                13.8547                 3.5302
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   1     0.00  -0.45   0.00     0.00   0.00   0.36     0.00   0.21   0.00
     2   1    -0.39   0.22   0.00     0.00   0.00   0.36    -0.02   0.18  -0.51
     3   1     0.39   0.22   0.00     0.00   0.00   0.36     0.02   0.18   0.51
     4   1     0.00  -0.36   0.00     0.03   0.00  -0.29     0.00   0.15   0.00
     5   1    -0.32   0.18   0.00    -0.02  -0.03  -0.29    -0.02   0.12  -0.40
     6   1     0.32   0.18   0.00    -0.02   0.03  -0.29     0.02   0.12   0.40
     7   7     0.00   0.00   0.00     0.00   0.00   0.36     0.00  -0.05   0.00
     8   5     0.00   0.00   0.00     0.00   0.00  -0.48     0.00  -0.03   0.00
                      4                      5                      6
</pre>

==== log file ====
[[File:OSCAR BH3NH3 FREQ.LOG]]

==== 3D Model ====
<jmol><jmolApplet>
  <title>test molecule</title>
  <color>black</color>
  <size>200</size>
  <uploadedFileContents>OSCAR BH3NH3 FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

==== Energy Calculation ====
    E(NH3)= -56.55776863
    E(BH3)= -26.61532342
    E(NH3BH3)= -83.22468997

    ΔE = E(NH3BH3)-[E(NH3)+E(BH3)]
       = -0.05159792 au
       = -135.470339 kJ/mol
 
[[User:Ng611|Ng611]] ([[User talk:Ng611|talk]]) 23:19, 15 May 2018 (BST) The final value should be reported to the nearest kj/mol

This is a relatively weak bond in comparison to C-C dative bond (350 kJ/mol).

[[User:Ng611|Ng611]] ([[User talk:Ng611|talk]]) 23:19, 15 May 2018 (BST) Remember to cite your bond values (ideally from a textbook, databook, or paper).

=== BBr3 ===
==== Summary ====
[[File:BBR3OPTIMIZATION.PNG]]

==== Item Table ====
<pre>
         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=-4.027258D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.934          -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.934          -DE/DX =    0.0                 !
 ! R3    R(1,4)                  1.934          -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              120.0            -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              120.0            -DE/DX =    0.0                 !
 ! A3    A(3,1,4)              120.0            -DE/DX =    0.0                 !
 ! D1    D(2,1,4,3)            180.0            -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
</pre>

==== Low frequencies ====
<pre>
 Low frequencies ---   -0.0136   -0.0064   -0.0046    2.4322    2.4323    4.8425
 Low frequencies ---  155.9631  155.9651  267.7051
 Diagonal vibrational polarizability:
       14.8692985      14.8689584       0.6892246
 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
                     E'                     E'                     A1'
 Frequencies --    155.9631               155.9651               267.7051
 Red. masses --     68.4421                68.4435                78.9183
 Frc consts  --      0.9809                 0.9809                 3.3323
 IR Inten    --      0.0843                 0.0843                 0.0000
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   5    -0.39   0.00   0.00     0.00   0.39   0.00     0.00   0.00   0.00
     2  35     0.55   0.00   0.00     0.00   0.51   0.00     0.00   0.58   0.00
     3  35    -0.25  -0.46   0.00     0.46  -0.28   0.00    -0.50  -0.29   0.00
     4  35    -0.25   0.46   0.00    -0.46  -0.28   0.00     0.50  -0.29   0.00
                      4                      5                      6
</pre>

==== DOI ====
My DOI is:
{{DOI|10042/202350}}

== Benzene and Borazine ==
===Comparison in calculated data ===
==== Summary ====
[[File:BENZENEFREQOPTIMIZATION.PNG]]
[[File:BORAZINEFREQOPTIMIZATION.PNG]]

==== Item table of benzene and borazine ====
Benzene
<pre>
         Item               Value     Threshold  Converged?
 Maximum Force            0.000193     0.000450     YES
 RMS     Force            0.000094     0.000300     YES
 Maximum Displacement     0.000787     0.001800     YES
 RMS     Displacement     0.000368     0.001200     YES
 Predicted change in Energy=-4.828252D-07
 Optimization completed.
    -- Stationary point found.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
</pre>

Borazine
<pre>
         Item               Value     Threshold  Converged?
 Maximum Force            0.000199     0.000450     YES
 RMS     Force            0.000063     0.000300     YES
 Maximum Displacement     0.000302     0.001800     YES
 RMS     Displacement     0.000100     0.001200     YES
 Predicted change in Energy=-1.063835D-07
 Optimization completed.
    -- Stationary point found.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
</pre>

==== Low frequencies of benzene and borazine ====
Benzene:
<pre>
 Low frequencies ---  414.0392  414.6031  621.0860
 Diagonal vibrational polarizability:
        0.2796010       0.2794350       4.1548187
 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
                      A                      A                      A
 Frequencies --    414.0392               414.6031               621.0860
 Red. masses --      2.9400                 2.9439                 6.0699
 Frc consts  --      0.2970                 0.2982                 1.3795
 IR Inten    --      0.0001                 0.0000                 0.0000
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00  -0.12     0.00   0.00   0.21     0.34  -0.06   0.00
     2   6     0.00   0.00   0.24     0.00   0.00   0.00     0.04   0.28   0.00
     3   6     0.00   0.00  -0.12     0.00   0.00  -0.21    -0.04   0.16   0.00
     4   6     0.00   0.00  -0.12     0.00   0.00   0.21    -0.34   0.06   0.00
     5   6     0.00   0.00   0.24     0.00   0.00   0.00    -0.04  -0.28   0.00
     6   6     0.00   0.00  -0.12     0.00   0.00  -0.21     0.04  -0.16   0.00
     7   1     0.00   0.00  -0.26     0.00   0.00   0.45     0.31  -0.16   0.00
     8   1     0.00   0.00   0.52     0.00   0.00   0.00    -0.21   0.22   0.00
     9   1     0.00   0.00  -0.26     0.00   0.00  -0.45     0.21  -0.11   0.00
    10   1     0.00   0.00  -0.26     0.00   0.00   0.45    -0.31   0.16   0.00
    11   1     0.00   0.00   0.52     0.00   0.00   0.00     0.21  -0.22   0.00
    12   1     0.00   0.00  -0.26     0.00   0.00  -0.45    -0.21   0.11   0.00
                      4                      5                      6
</pre>

Borazine:
<pre>
Low frequencies ---   -6.6257   -6.4464   -5.9950   -0.0097    0.0573    0.1401
 Low frequencies ---  289.2556  289.2660  403.8558
 Diagonal vibrational polarizability:
        7.3617472       7.3609937      14.1821308
 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
                     E"                     E"                     A2"
 Frequencies --    289.2556               289.2660               403.8558
 Red. masses --      2.9261                 2.9262                 1.9254
 Frc consts  --      0.1442                 0.1443                 0.1850
 IR Inten    --      0.0000                 0.0000                23.7922
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   1     0.00   0.00   0.26     0.00   0.00  -0.07     0.00   0.00   0.16
     2   1     0.00   0.00  -0.18     0.00   0.00   0.67     0.00   0.00   0.53
     3   1     0.00   0.00  -0.19     0.00   0.00  -0.19     0.00   0.00   0.16
     4   1     0.00   0.00   0.67     0.00   0.00  -0.18     0.00   0.00   0.53
     5   1     0.00   0.00  -0.07     0.00   0.00   0.26     0.00   0.00   0.16
     6   1     0.00   0.00  -0.49     0.00   0.00  -0.49     0.00   0.00   0.53
     7   5     0.00   0.00   0.22     0.00   0.00  -0.06     0.00   0.00   0.10
     8   5     0.00   0.00  -0.06     0.00   0.00   0.22     0.00   0.00   0.10
     9   5     0.00   0.00  -0.16     0.00   0.00  -0.16     0.00   0.00   0.10
    10   7     0.00   0.00  -0.06     0.00   0.00   0.24     0.00   0.00  -0.13
    11   7     0.00   0.00  -0.17     0.00   0.00  -0.17     0.00   0.00  -0.13
    12   7     0.00   0.00   0.24     0.00   0.00  -0.06     0.00   0.00  -0.13
                      4                      5                      6
</pre>

==== log files ====
[[File:OSCAR BENZENE OPT.LOG]]
[[File:OSCAR BORAZINE OPT.LOG]]

==== 3D Model ====
<jmol><jmolApplet>
  <title>test molecule</title>
  <color>black</color>
  <size>200</size>
  <uploadedFileContents>OSCAR BENZENE OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

<jmol><jmolApplet>
  <title>test molecule</title>
  <color>black</color>
  <size>200</size>
  <uploadedFileContents>OSCAR BORAZINE OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Analysis ===
==== Charge Distribution ====
Benzene and borazine have different charge distribution despite similarity in structure. The differences are tabulated below:
{| class="wikitable" border="1"
|+ A comparison of charge distribution in benzene and borazine
! !! Benzene !! Borazine
|-
| Boron|| n/a||| 0.074
|-
| Carbon|| -2.390||| n/a
|-
| Nitrogen|| n/a||| -1.102
|-
| Hydrogen|| 0.235||| 0.432
|-
| Hydrogen|| n/a||| 0.077
|}

Borazine atoms have four different electron densities, whereas benzene atoms only have two. This is because of the difference in electronegativity between nitrogen and boron. As nitrogen is more electronegative, the hydrogen bonded to them will have lower electron density. This electronegativity causes polarization in electron density, and decrease the delocalization of p orbital electrons. The decrease in delocalization causes resonance effect in borazine to be weaker than that in benzene. This is can be reflected in their chemical data, where benzene is lower in energy comparing to borazine

==== MO Comparison ====
{| class="wikitable"
|+ 
|-
|'''MO Benzene'''  || '''MO Borazine''' || '''Description'''
|-
|[[File:MO6.PNG]] 
E = 0.16190
|[[File:MO7.PNG]] 
E = 0.12497
| Unoccupied antibonding orbital, a27. Two MOs bear structural similarities, borazine has lower energy level
|-
|[[File:MO4.PNG]] 
E = -0.24692
|[[File:MO5.PNG]] 
E = -0.27590
| HOMO of both molecules are similar in structure, borazine is deeper in energy level
|-
|[[File:MO2.PNG]] 
E = -0.84678
|[[File:MO3.PNG]] 
E = -0.88851
| a7 sigma bonding MO of benzene and borazine, borazine is deeper in energy level
|-


[[User:Ng611|Ng611]] ([[User talk:Ng611|talk]]) 23:27, 15 May 2018 (BST) You've done well to compare similar orbitals, although I would have hoped for some more explanation about why such significant differences between the orbitals in benzene/borazine exist. 


Huckel's rule states that for a molecule to be aromatic it must have 4n+2 p electrons and the pz orbitals must be perpendicular to aromatic ring system. This somewhat applies to gaussian models, where electron densities can be seen above and beneath ring system. However this is not entirely true, because in molecules such as pyridine, the pz orbital is not 90 degrees to ring system and the molecule is still aromatic.

[[User:Ng611|Ng611]] ([[User talk:Ng611|talk]]) 23:27, 15 May 2018 (BST) Very true, although some additional discussion regarding more contemporary models of aromaticity and experimental results would have enhanced this discussion further. 



[[User:Ng611|Ng611]] ([[User talk:Ng611|talk]]) 23:27, 15 May 2018 (BST) Overall, while there were some good aspects to this report, improvement is needed. There was a significant amount of incomplete or missing calculation data (e.g.: from your frequency analyses -- there should generally be 2 lines of vibrational mode data but I could only see one in many instances). The final discussion regarding aromaticity showed promise but required expansion.