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Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

mPW1PW91/aug-cc-pVDZ

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 3208 3074   56 A1   3018 B1 & B2 reversed
2 A1 3084 2956   20 A1   2936  
3 A1 1429 1369   -82 A1   1451  
4 A1 1315 1261   -76 A1   1337  
5 A1 1107 1061   -60 A1   1121  
6 A1 991 950   -63 A1   1013  
7 A1 670 642   -61 A1   703  
8 A1 452 433   -63 A1   496  
9 A1 261 250   -44 A1   294  
10 A2 3208 3075   51 A2   3024  
11 A2 1418 1358   -47 A2   1405  
12 A2 912 874   -63 A2   937  
13 A2 279 267   -59 A2   326  
14 A2 164 158    A2     CH3 torsion
15 B1 3212 3078   53 B1   3025 B1 & B2 reversed
16 B1 1436 1377   -51 B1   1428 B1 & B2 reversed
17 B1 1276 1222   -47 B1   1269 B1 & B2 reversed
18 B1 966 926   -60 B1   986 B1 & B2 reversed
19 B1 336 322   -74 B1   396 B1 & B2 reversed
20 B1 199 191   -71 B1   262 B1 & B2 reversed
21 B2 3207 3073   56 B2   3017 B1 & B2 reversed
22 B2 3082 2953   17 B2   2936 B1 & B2 reversed
23 B2 1418 1359   -79 B2   1438 B1 & B2 reversed
24 B2 1297 1243   -79 B2   1322 B1 & B2 reversed
25 B2 928 889   -69 B2   958 B1 & B2 reversed
26 B2 732 701   -70 B2   771 B1 & B2 reversed
27 B2 433 415   -50 B2   465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9583

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.