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Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

MP2/CEP-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 3232 3069   51 A1   3018 B1 & B2 reversed
2 A1 3105 2948   12 A1   2936  
3 A1 1482 1407   -44 A1   1451  
4 A1 1391 1321   -16 A1   1337  
5 A1 1141 1084   -37 A1   1121  
6 A1 1031 979   -34 A1   1013  
7 A1 695 660   -43 A1   703  
8 A1 462 439   -57 A1   496  
9 A1 266 253   -41 A1   294  
10 A2 3237 3073   49 A2   3024  
11 A2 1474 1399   -6 A2   1405  
12 A2 962 914   -23 A2   937  
13 A2 290 275   -51 A2   326  
14 A2 166 158    A2     CH3 torsion
15 B1 3240 3076   51 B1   3025 B1 & B2 reversed
16 B1 1489 1414   -14 B1   1428 B1 & B2 reversed
17 B1 1314 1248   -21 B1   1269 B1 & B2 reversed
18 B1 1014 963   -23 B1   986 B1 & B2 reversed
19 B1 349 332   -64 B1   396 B1 & B2 reversed
20 B1 210 199   -63 B1   262 B1 & B2 reversed
21 B2 3230 3067   50 B2   3017 B1 & B2 reversed
22 B2 3103 2946   10 B2   2936 B1 & B2 reversed
23 B2 1473 1398   -40 B2   1438 B1 & B2 reversed
24 B2 1372 1302   -20 B2   1322 B1 & B2 reversed
25 B2 974 925   -33 B2   958 B1 & B2 reversed
26 B2 763 724   -47 B2   771 B1 & B2 reversed
27 B2 444 421   -44 B2   465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9494

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.