Benzaldehyde

For information on the vibrations of benzaldehyde go here.


	This is the optimal geometry of benzaldehyde as calculated with the DZV basis set.

The DZV geometry optimization was chosen as the best geometry based upon comparison to reference data.


	Above is the HOMO for benzaldehyde.


	The LUMO for benzaldehyde is shown above.


	The electrostatic potential for benzaldehyde is shown here.

Predicted UV-Vis Absorbtion Peaks

Ground to State	Wavenumber (1/cm)
1	36062.13
2	48085.46
3	48604.26
4	62448.48
5	64847.90
6	70279.86
7	72775.22
8	75972.94
9	76532.76
10	77476.73

The values obtained through calculation are relatively close to those of the experimental peaks provided in the link below. (Note the necessant unit conversion when comparing data).

Here is a link to the UV-Vis spectrum provided by NIST.-(2)


	The partial atomic charges of benzaldehyde are shown above.

Level of Theory	Dipole Moment (debye)
3-21G	3.393114
6-31G	3.383685
DZV	3.990182
Experimental-(3)	3.140

As the level of theory increases the calculated dipole moment first approaches the experimental value before largely stepping away.

Based on template by A. Herráez as modified by J. Gutow

Page skeleton and JavaScript generated by export to web function using Jmol 12.0.26 2010-11-06 14:33 on Mar 3, 2011.

Using directory /Users/students/Desktop/Matt and Nick P Chem/Web Page/Benzaldehyde Page 1
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