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Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

mPW1PW91/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 3185 3051   33 A1   3018 B1 & B2 reversed
2 A1 3081 2952   16 A1   2936  
3 A1 1457 1396   -55 A1   1451  
4 A1 1345 1289   -48 A1   1337  
5 A1 1165 1117   -4 A1   1121  
6 A1 1008 966   -47 A1   1013  
7 A1 684 655   -48 A1   703  
8 A1 483 463   -33 A1   496  
9 A1 266 254   -40 A1   294  
10 A2 3189 3056   32 A2   3024  
11 A2 1446 1385   -20 A2   1405  
12 A2 929 890   -47 A2   937  
13 A2 291 279   -47 A2   326  
14 A2 181 174    A2     CH3 torsion
15 B1 3193 3060   35 B1   3025 B1 & B2 reversed
16 B1 1464 1402   -26 B1   1428 B1 & B2 reversed
17 B1 1349 1293   24 B1   1269 B1 & B2 reversed
18 B1 987 946   -40 B1   986 B1 & B2 reversed
19 B1 352 337   -59 B1   396 B1 & B2 reversed
20 B1 212 203   -59 B1   262 B1 & B2 reversed
21 B2 3184 3050   33 B2   3017 B1 & B2 reversed
22 B2 3079 2950   14 B2   2936 B1 & B2 reversed
23 B2 1446 1385   -53 B2   1438 B1 & B2 reversed
24 B2 1329 1273   -49 B2   1322 B1 & B2 reversed
25 B2 942 903   -55 B2   958 B1 & B2 reversed
26 B2 746 715   -56 B2   771 B1 & B2 reversed
27 B2 451 432   -33 B2   465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9581

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.