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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

B1B95/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3091 73 A1 3018 B1 & B2 reversed
2 A1 2977 41 A1 2936  
3 A1 1434 -17 A1 1451  
4 A1 1327 -10 A1 1337  
5 A1 1016 -105 A1 1121  
6 A1 873 -140 A1 1013  
7 A1 555 -148 A1 703  
8 A1 384 -112 A1 496  
9 A1 228 -66 A1 294  
10 A2 3091 67 A2 3024  
11 A2 1433 28 A2 1405  
12 A2 906 -31 A2 937  
13 A2 188 -138 A2 326  
14 A2 123   A2   CH3 torsion
15 B1 3094 69 B1 3025 B1 & B2 reversed
16 B1 1449 21 B1 1428 B1 & B2 reversed
17 B1 1106 -163 B1 1269 B1 & B2 reversed
18 B1 929 -57 B1 986 B1 & B2 reversed
19 B1 265 -131 B1 396 B1 & B2 reversed
20 B1 159 -103 B1 262 B1 & B2 reversed
21 B2 3090 73 B2 3017 B1 & B2 reversed
22 B2 2975 39 B2 2936 B1 & B2 reversed
23 B2 1422 -16 B2 1438 B1 & B2 reversed
24 B2 1304 -18 B2 1322 B1 & B2 reversed
25 B2 916 -42 B2 958 B1 & B2 reversed
26 B2 621 -150 B2 771 B1 & B2 reversed
27 B2 302 -163 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9567

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.