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Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

PBE1PBE/aug-cc-pVTZ

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A1 3180 3057   39 A1   3018 B1 & B2 reversed
2 A1 3075 2957   21 A1   2936  
3 A1 1450 1394   -57 A1   1451  
4 A1 1339 1287   -50 A1   1337  
5 A1 1166 1121   0 A1   1121  
6 A1 1005 966   -47 A1   1013  
7 A1 688 662   -41 A1   703  
8 A1 483 465   -31 A1   496  
9 A1 266 255   -39 A1   294  
10 A2 3184 3062   38 A2   3024  
11 A2 1438 1383   -22 A2   1405  
12 A2 925 890   -47 A2   937  
13 A2 291 280   -46 A2   326  
14 A2 181 174    A2     CH3 torsion
15 B1 3189 3066   41 B1   3025 B1 & B2 reversed
16 B1 1456 1400   -28 B1   1428 B1 & B2 reversed
17 B1 1351 1299   30 B1   1269 B1 & B2 reversed
18 B1 983 946   -40 B1   986 B1 & B2 reversed
19 B1 352 338   -58 B1   396 B1 & B2 reversed
20 B1 212 204   -58 B1   262 B1 & B2 reversed
21 B2 3179 3056   39 B2   3017 B1 & B2 reversed
22 B2 3073 2954   18 B2   2936 B1 & B2 reversed
23 B2 1439 1383   -55 B2   1438 B1 & B2 reversed
24 B2 1322 1271   -51 B2   1322 B1 & B2 reversed
25 B2 939 903   -55 B2   958 B1 & B2 reversed
26 B2 748 719   -52 B2   771 B1 & B2 reversed
27 B2 451 434   -31 B2   465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9615

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.