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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 3227 3118   100 A1   3018 B1 & B2 reversed
2 A1 3069 2965   29 A1   2936  
3 A1 1462 1413   -38 A1   1451  
4 A1 1398 1351   14 A1   1337  
5 A1 1075 1039   -82 A1   1121  
6 A1 790 764   -249 A1   1013  
7 A1 585 566   -137 A1   703  
8 A1 330 319   -177 A1   496  
9 A1 210 203   -91 A1   294  
10 A2 3227 3118   94 A2   3024  
11 A2 1471 1422   17 A2   1405  
12 A2 995 961   24 A2   937  
13 A2 235 227   -99 A2   326  
14 A2 129 125    A2     CH3 torsion
15 B1 3229 3120   95 B1   3025 B1 & B2 reversed
16 B1 1479 1430   2 B1   1428 B1 & B2 reversed
17 B1 1067 1031   -238 B1   1269 B1 & B2 reversed
18 B1 895 865   -121 B1   986 B1 & B2 reversed
19 B1 270 261   -135 B1   396 B1 & B2 reversed
20 B1 161 155   -107 B1   262 B1 & B2 reversed
21 B2 3225 3117   100 B2   3017 B1 & B2 reversed
22 B2 3068 2964   28 B2   2936 B1 & B2 reversed
23 B2 1454 1405   -33 B2   1438 B1 & B2 reversed
24 B2 1369 1323   1 B2   1322 B1 & B2 reversed
25 B2 988 955   -3 B2   958 B1 & B2 reversed
26 B2 679 656   -115 B2   771 B1 & B2 reversed
27 B2 328 317   -148 B2   465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9663

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.