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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

HF/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3053 35 A1 3018 B1 & B2 reversed
2 A1 2940 4 A1 2936  
3 A1 1446 -5 A1 1451  
4 A1 1386 49 A1 1337  
5 A1 1074 -47 A1 1121  
6 A1 689 -324 A1 1013  
7 A1 550 -153 A1 703  
8 A1 302 -194 A1 496  
9 A1 219 -75 A1 294  
10 A2 3053 29 A2 3024  
11 A2 1449 44 A2 1405  
12 A2 993 56 A2 937  
13 A2 208 -118 A2 326  
14 A2 140   A2   CH3 torsion
15 B1 3055 30 B1 3025 B1 & B2 reversed
16 B1 1459 31 B1 1428 B1 & B2 reversed
17 B1 1060 -209 B1 1269 B1 & B2 reversed
18 B1 770 -216 B1 986 B1 & B2 reversed
19 B1 255 -141 B1 396 B1 & B2 reversed
20 B1 158 -104 B1 262 B1 & B2 reversed
21 B2 3052 35 B2 3017 B1 & B2 reversed
22 B2 2938 2 B2 2936 B1 & B2 reversed
23 B2 1437 -1 B2 1438 B1 & B2 reversed
24 B2 1364 42 B2 1322 B1 & B2 reversed
25 B2 981 23 B2 958 B1 & B2 reversed
26 B2 700 -71 B2 771 B1 & B2 reversed
27 B2 283 -182 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9029

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.