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Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

LSDA/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 3097 3041   23 A1   3018 B1 & B2 reversed
2 A1 3000 2946   10 A1   2936  
3 A1 1460 1434   -17 A1   1451  
4 A1 1364 1340   3 A1   1337  
5 A1 1176 1155   34 A1   1121  
6 A1 1013 995   -18 A1   1013  
7 A1 691 678   -25 A1   703  
8 A1 481 473   -23 A1   496  
9 A1 283 278   -16 A1   294  
10 A2 3102 3046   22 A2   3024  
11 A2 1441 1415   10 A2   1405  
12 A2 929 912   -25 A2   937  
13 A2 267 262   -64 A2   326  
14 A2 200 196    A2     CH3 torsion
15 B1 3107 3051   26 B1   3025 B1 & B2 reversed
16 B1 1464 1438   10 B1   1428 B1 & B2 reversed
17 B1 1397 1372   103 B1   1269 B1 & B2 reversed
18 B1 994 976   -10 B1   986 B1 & B2 reversed
19 B1 350 344   -52 B1   396 B1 & B2 reversed
20 B1 234 230   -32 B1   262 B1 & B2 reversed
21 B2 3096 3040   23 B2   3017 B1 & B2 reversed
22 B2 2998 2944   8 B2   2936 B1 & B2 reversed
23 B2 1445 1419   -19 B2   1438 B1 & B2 reversed
24 B2 1348 1324   2 B2   1322 B1 & B2 reversed
25 B2 946 929   -29 B2   958 B1 & B2 reversed
26 B2 751 737   -34 B2   771 B1 & B2 reversed
27 B2 422 415   -50 B2   465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.982

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.