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Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

MP2/6-31G

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 3244 3104   86 A1   3018 B1 & B2 reversed
2 A1 3109 2975   39 A1   2936  
3 A1 1518 1453   2 A1   1451  
4 A1 1424 1362   25 A1   1337  
5 A1 1095 1048   -73 A1   1121  
6 A1 871 833   -180 A1   1013  
7 A1 601 575   -128 A1   703  
8 A1 380 364   -132 A1   496  
9 A1 225 215   -79 A1   294  
10 A2 3242 3102   78 A2   3024  
11 A2 1519 1453   48 A2   1405  
12 A2 1002 958   21 A2   937  
13 A2 220 211   -115 A2   326  
14 A2 160 153    A2     CH3 torsion
15 B1 3244 3104   79 B1   3025 B1 & B2 reversed
16 B1 1530 1463   35 B1   1428 B1 & B2 reversed
17 B1 1116 1068   -201 B1   1269 B1 & B2 reversed
18 B1 974 932   -54 B1   986 B1 & B2 reversed
19 B1 287 275   -121 B1   396 B1 & B2 reversed
20 B1 181 174   -88 B1   262 B1 & B2 reversed
21 B2 3243 3103   86 B2   3017 B1 & B2 reversed
22 B2 3108 2973   37 B2   2936 B1 & B2 reversed
23 B2 1509 1444   6 B2   1438 B1 & B2 reversed
24 B2 1400 1339   17 B2   1322 B1 & B2 reversed
25 B2 1010 966   8 B2   958 B1 & B2 reversed
26 B2 692 663   -108 B2   771 B1 & B2 reversed
27 B2 333 319   -146 B2   465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9568

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.