return to home page

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

Compare vibrational frequencies in CCCBDB for C6H6 (Benzene)

MP2/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1g 3064 2 A1g 3062  
2 A1g 969 -23 A1g 992  
3 A2g 1312 -14 A2g 1326  
4 A2u 647 -26 A2u 673  
5 B1u 3033 -35 B1u 3068  
6 B1u 965 -45 B1u 1010  
7 B2g 848 -147 B2g 995  
8 B2g 477 -226 B2g 703  
9 B2u 1381 71 B2u 1310  
10 B2u 1141 -9 B2u 1150  
11 E1g 797 -52 E1g 849  
12 E1u 3056 -7 E1u 3063  
13 E1u 1452 -34 E1u 1486  
14 E1u 1022 -16 E1u 1038  
15 E2g 3042 -5 E2g 3047  
16 E2g 1577 -19 E2g 1596  
17 E2g 1160 -18 E2g 1178  
18 E2g 585 -21 E2g 606  
19 E2u 844 -131 E2u 975  
20 E2u 375 -35 E2u 410  
The calculated vibrational frequencies were scaled by 0.943

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.