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Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

B2PLYP=FULLultrafine/6-31G(2df,p)

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 3202 3202   184 A1   3018 B1 & B2 reversed
2 A1 3095 3095   159 A1   2936  
3 A1 1478 1478   27 A1   1451  
4 A1 1364 1364   27 A1   1337  
5 A1 1175 1175   54 A1   1121  
6 A1 1013 1013   0 A1   1013  
7 A1 688 688   -15 A1   703  
8 A1 487 487   -9 A1   496  
9 A1 272 272   -22 A1   294  
10 A2 3204 3204   180 A2   3024  
11 A2 1465 1465   60 A2   1405  
12 A2 936 936   -1 A2   937  
13 A2 290 290   -36 A2   326  
14 A2 175 175    A2     CH3 torsion
15 B1 3208 3208   183 B1   3025 B1 & B2 reversed
16 B1 1483 1483   55 B1   1428 B1 & B2 reversed
17 B1 1377 1377   108 B1   1269 B1 & B2 reversed
18 B1 994 994   8 B1   986 B1 & B2 reversed
19 B1 353 353   -43 B1   396 B1 & B2 reversed
20 B1 206 206   -56 B1   262 B1 & B2 reversed
21 B2 3201 3201   184 B2   3017 B1 & B2 reversed
22 B2 3093 3093   157 B2   2936 B1 & B2 reversed
23 B2 1468 1468   30 B2   1438 B1 & B2 reversed
24 B2 1348 1348   26 B2   1322 B1 & B2 reversed
25 B2 948 948   -10 B2   958 B1 & B2 reversed
26 B2 748 748   -23 B2   771 B1 & B2 reversed
27 B2 452 452   -13 B2   465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 1

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.