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Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

TPSSh/aug-cc-pVTZ

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 3157 3047   29 A1   3018 B1 & B2 reversed
2 A1 3056 2949   13 A1   2936  
3 A1 1469 1418   -33 A1   1451  
4 A1 1343 1296   -41 A1   1337  
5 A1 1131 1092   -29 A1   1121  
6 A1 1002 967   -46 A1   1013  
7 A1 651 628   -75 A1   703  
8 A1 464 447   -49 A1   496  
9 A1 253 244   -50 A1   294  
10 A2 3158 3048   24 A2   3024  
11 A2 1458 1408   3 A2   1405  
12 A2 925 892   -45 A2   937  
13 A2 277 267   -59 A2   326  
14 A2 177 170    A2     CH3 torsion
15 B1 3162 3052   27 B1   3025 B1 & B2 reversed
16 B1 1475 1423   -5 B1   1428 B1 & B2 reversed
17 B1 1311 1265   -4 B1   1269 B1 & B2 reversed
18 B1 980 946   -40 B1   986 B1 & B2 reversed
19 B1 335 324   -72 B1   396 B1 & B2 reversed
20 B1 203 196   -66 B1   262 B1 & B2 reversed
21 B2 3156 3046   29 B2   3017 B1 & B2 reversed
22 B2 3053 2947   11 B2   2936 B1 & B2 reversed
23 B2 1459 1409   -29 B2   1438 B1 & B2 reversed
24 B2 1327 1281   -41 B2   1322 B1 & B2 reversed
25 B2 934 901   -57 B2   958 B1 & B2 reversed
26 B2 717 692   -79 B2   771 B1 & B2 reversed
27 B2 431 416   -49 B2   465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9652

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.