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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

B3LYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3111 93 A1 3018 B1 & B2 reversed
2 A1 2984 48 A1 2936  
3 A1 1433 -18 A1 1451  
4 A1 1327 -10 A1 1337  
5 A1 1021 -100 A1 1121  
6 A1 775 -238 A1 1013  
7 A1 540 -163 A1 703  
8 A1 334 -162 A1 496  
9 A1 209 -85 A1 294  
10 A2 3108 84 A2 3024  
11 A2 1435 30 A2 1405  
12 A2 932 -5 A2 937  
13 A2 197 -129 A2 326  
14 A2 137   A2   CH3 torsion
15 B1 3110 85 B1 3025 B1 & B2 reversed
16 B1 1445 17 B1 1428 B1 & B2 reversed
17 B1 1034 -235 B1 1269 B1 & B2 reversed
18 B1 866 -120 B1 986 B1 & B2 reversed
19 B1 262 -134 B1 396 B1 & B2 reversed
20 B1 156 -106 B1 262 B1 & B2 reversed
21 B2 3110 93 B2 3017 B1 & B2 reversed
22 B2 2983 47 B2 2936 B1 & B2 reversed
23 B2 1423 -15 B2 1438 B1 & B2 reversed
24 B2 1305 -17 B2 1322 B1 & B2 reversed
25 B2 935 -23 B2 958 B1 & B2 reversed
26 B2 621 -150 B2 771 B1 & B2 reversed
27 B2 295 -170 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.962

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.