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

Compare vibrational frequencies in CCCBDB for C6H6 (Benzene)

QCISD/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1g 3073 11 A1g 3062  
2 A1g 969 -23 A1g 992  
3 A2g 1317 -9 A2g 1326  
4 A2u 655 -18 A2u 673  
5 B1u 3037 -31 B1u 3068  
6 B1u 962 -48 B1u 1010  
7 B2g 877 -118 B2g 995  
8 B2g 488 -215 B2g 703  
9 B2u 1233 -77 B2u 1310  
10 B2u 1108 -42 B2u 1150  
11 E1g 815 -34 E1g 849  
12 E1u 3063 -0 E1u 3063  
13 E1u 1453 -33 E1u 1486  
14 E1u 1016 -22 E1u 1038  
15 E2g 3047 -0 E2g 3047  
16 E2g 1585 -11 E2g 1596  
17 E2g 1147 -31 E2g 1178  
18 E2g 587 -19 E2g 606  
19 E2u 894 -81 E2u 975  
20 E2u 378 -32 E2u 410  
The calculated vibrational frequencies were scaled by 0.9541

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.