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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C6H6 (Benzene)

DREIDING

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3062 A1g 3062  
2   -992 A1g 992  
3   -1326 A2g 1326  
4   -673 A2u 673  
5   -3068 B1u 3068  
6   -1010 B1u 1010  
7   -995 B2g 995  
8   -703 B2g 703  
9   -1310 B2u 1310  
10   -1150 B2u 1150  
11   -849 E1g 849  
12   -3063 E1u 3063  
13   -1486 E1u 1486  
14   -1038 E1u 1038  
15   -3047 E2g 3047  
16   -1596 E2g 1596  
17   -1178 E2g 1178  
18   -606 E2g 606  
19   -975 E2u 975  
20   -410 E2u 410  
The calculated vibrational frequencies were scaled by 0.936

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.