Meta-dibromobenzene
meta-dibromobenzene
 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
MDB Electron Density Meta-dibromobenzene Electron Density
MDB Electrostatic Potential Meta-dibromobenzene Electrostatic Potential
MDB HOMO Meta-dibromobenzene HOMO Diagram
MDB Spectrum 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.
 
Lit spec
 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


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