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Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

BLYP/6-31+G**

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 3103 3086   68 A1   3018 B1 & B2 reversed
2 A1 2998 2982   46 A1   2936  
3 A1 1428 1421   -30 A1   1451  
4 A1 1308 1301   -36 A1   1337  
5 A1 1057 1051   -70 A1   1121  
6 A1 966 961   -52 A1   1013  
7 A1 594 591   -112 A1   703  
8 A1 432 430   -66 A1   496  
9 A1 247 246   -48 A1   294  
10 A2 3102 3085   61 A2   3024  
11 A2 1420 1412   7 A2   1405  
12 A2 906 902   -35 A2   937  
13 A2 266 264   -62 A2   326  
14 A2 174 173    A2     CH3 torsion
15 B1 3106 3089   64 B1   3025 B1 & B2 reversed
16 B1 1434 1426   -2 B1   1428 B1 & B2 reversed
17 B1 1217 1210   -59 B1   1269 B1 & B2 reversed
18 B1 955 950   -36 B1   986 B1 & B2 reversed
19 B1 328 327   -69 B1   396 B1 & B2 reversed
20 B1 202 201   -61 B1   262 B1 & B2 reversed
21 B2 3101 3085   68 B2   3017 B1 & B2 reversed
22 B2 2995 2979   43 B2   2936 B1 & B2 reversed
23 B2 1419 1411   -27 B2   1438 B1 & B2 reversed
24 B2 1289 1282   -40 B2   1322 B1 & B2 reversed
25 B2 913 908   -50 B2   958 B1 & B2 reversed
26 B2 671 667   -104 B2   771 B1 & B2 reversed
27 B2 405 403   -62 B2   465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9947

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.