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Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

HF/6-31G

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 3381 3053   35 A1   3018 B1 & B2 reversed
2 A1 3256 2940   4 A1   2936  
3 A1 1601 1446   -5 A1   1451  
4 A1 1535 1386   49 A1   1337  
5 A1 1189 1074   -47 A1   1121  
6 A1 763 689   -324 A1   1013  
7 A1 610 550   -153 A1   703  
8 A1 334 302   -194 A1   496  
9 A1 242 219   -75 A1   294  
10 A2 3382 3053   29 A2   3024  
11 A2 1605 1449   44 A2   1405  
12 A2 1100 993   56 A2   937  
13 A2 230 208   -118 A2   326  
14 A2 155 140    A2     CH3 torsion
15 B1 3384 3055   30 B1   3025 B1 & B2 reversed
16 B1 1616 1459   31 B1   1428 B1 & B2 reversed
17 B1 1174 1060   -209 B1   1269 B1 & B2 reversed
18 B1 852 770   -216 B1   986 B1 & B2 reversed
19 B1 282 255   -141 B1   396 B1 & B2 reversed
20 B1 175 158   -104 B1   262 B1 & B2 reversed
21 B2 3380 3052   35 B2   3017 B1 & B2 reversed
22 B2 3254 2938   2 B2   2936 B1 & B2 reversed
23 B2 1591 1437   -1 B2   1438 B1 & B2 reversed
24 B2 1511 1364   42 B2   1322 B1 & B2 reversed
25 B2 1087 981   23 B2   958 B1 & B2 reversed
26 B2 776 700   -71 B2   771 B1 & B2 reversed
27 B2 313 283   -182 B2   465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9029

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.