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Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

B97D3/6-31G*

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 3137 3076   58 A1   3018 B1 & B2 reversed
2 A1 3028 2969   33 A1   2936  
3 A1 1462 1433   -18 A1   1451  
4 A1 1344 1318   -19 A1   1337  
5 A1 1106 1085   -36 A1   1121  
6 A1 996 977   -36 A1   1013  
7 A1 630 618   -85 A1   703  
8 A1 458 449   -47 A1   496  
9 A1 259 254   -40 A1   294  
10 A2 3133 3072   48 A2   3024  
11 A2 1450 1422   17 A2   1405  
12 A2 930 912   -25 A2   937  
13 A2 269 263   -63 A2   326  
14 A2 179 176    A2     CH3 torsion
15 B1 3138 3076   51 B1   3025 B1 & B2 reversed
16 B1 1466 1437   9 B1   1428 B1 & B2 reversed
17 B1 1296 1270   1 B1   1269 B1 & B2 reversed
18 B1 983 964   -22 B1   986 B1 & B2 reversed
19 B1 342 336   -60 B1   396 B1 & B2 reversed
20 B1 211 206   -56 B1   262 B1 & B2 reversed
21 B2 3136 3075   58 B2   3017 B1 & B2 reversed
22 B2 3025 2966   30 B2   2936 B1 & B2 reversed
23 B2 1453 1424   -14 B2   1438 B1 & B2 reversed
24 B2 1325 1299   -23 B2   1322 B1 & B2 reversed
25 B2 938 920   -38 B2   958 B1 & B2 reversed
26 B2 702 688   -83 B2   771 B1 & B2 reversed
27 B2 419 411   -54 B2   465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9804

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.