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Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

HF/3-21G

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 3356 3039   21 A1   3018 B1 & B2 reversed
2 A1 3253 2946   10 A1   2936  
3 A1 1607 1456   5 A1   1451  
4 A1 1538 1393   56 A1   1337  
5 A1 1176 1065   -56 A1   1121  
6 A1 849 769   -244 A1   1013  
7 A1 643 582   -121 A1   703  
8 A1 409 371   -125 A1   496  
9 A1 268 242   -52 A1   294  
10 A2 3362 3044   20 A2   3024  
11 A2 1610 1458   53 A2   1405  
12 A2 1072 970   33 A2   937  
13 A2 231 210   -116 A2   326  
14 A2 147 133    A2     CH3 torsion
15 B1 3365 3047   22 B1   3025 B1 & B2 reversed
16 B1 1626 1472   44 B1   1428 B1 & B2 reversed
17 B1 1188 1076   -193 B1   1269 B1 & B2 reversed
18 B1 999 905   -81 B1   986 B1 & B2 reversed
19 B1 299 271   -125 B1   396 B1 & B2 reversed
20 B1 178 161   -101 B1   262 B1 & B2 reversed
21 B2 3355 3039   22 B2   3017 B1 & B2 reversed
22 B2 3250 2943   7 B2   2936 B1 & B2 reversed
23 B2 1595 1444   6 B2   1438 B1 & B2 reversed
24 B2 1513 1370   48 B2   1322 B1 & B2 reversed
25 B2 1072 971   13 B2   958 B1 & B2 reversed
26 B2 755 684   -87 B2   771 B1 & B2 reversed
27 B2 340 308   -157 B2   465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9056

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.