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

Compare vibrational frequencies in CCCBDB for C6H6 (Benzene)

MP2=FULL/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1g 3074 12 A1g 3062  
2 A1g 963 -29 A1g 992  
3 A2g 1297 -29 A2g 1326  
4 A2u 643 -30 A2u 673  
5 B1u 3039 -29 B1u 3068  
6 B1u 957 -53 B1u 1010  
7 B2g 856 -139 B2g 995  
8 B2g 391 -312 B2g 703  
9 B2u 1377 67 B2u 1310  
10 B2u 1112 -38 B2u 1150  
11 E1g 799 -50 E1g 849  
12 E1u 3064 1 E1u 3063  
13 E1u 1431 -55 E1u 1486  
14 E1u 1009 -29 E1u 1038  
15 E2g 3049 2 E2g 3047  
16 E2g 1561 -35 E2g 1596  
17 E2g 1137 -41 E2g 1178  
18 E2g 579 -27 E2g 606  
19 E2u 862 -113 E2u 975  
20 E2u 369 -41 E2u 410  
The calculated vibrational frequencies were scaled by 0.9486

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.