|
The 3-21G basis set was used for
the optimized
geometry due to the fact that it gave the highest
correlation between the literature values of the
bond lenghts and dipole moments and the experimental values calculated.
Atom 1
|
Atom 2
|
Length
|
1
|
2
|
1.380463
|
1
|
6
|
1.380383
|
1
|
7
|
1.927641
|
2
|
3
|
1.380486
|
2
|
11
|
1.069065
|
3
|
4
|
1.350377
|
3
|
10
|
1.927639
|
4
|
5
|
1.387061
|
4
|
9
|
1.070407
|
5
|
6
|
1.387061
|
5
|
12
|
1.072079
|
6
|
8
|
1.070389
|
Dipole Moment: 1.784369 Debye
Literature Value for dibromobenzene: 1.44 Debye
|
|
Meta-dibromobenzene
Electron Density
|
|
Meta-dibromobenzene
Electrostatic Potential
|
|
Meta-dibromobenzene
HOMO Diagram
|
|
Click on image to see an
enlarged view of the vibrational
frequencies for meta-dibromobenzene.
The large peaks at 1758.79, 1650.80, 827.71, 818.08 cm-1
represent the vibrational modes of the C-C bonds in the aromatic ring.
|
|
Click on image to see an
enlarged view of a scanned IR spectrum optained from the NIST website
(Ref 1).
Peaks representing the C-C vibrational modes appear in the spectrum at
1625, 1400, 770, 730 cm-1
|