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Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

mPW1PW91/aug-cc-pVDZ

17 05 22 16 49
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3074 56 A1 3018 B1 & B2 reversed
2 A1 2956 20 A1 2936  
3 A1 1369 -82 A1 1451  
4 A1 1261 -76 A1 1337  
5 A1 1061 -60 A1 1121  
6 A1 950 -63 A1 1013  
7 A1 642 -61 A1 703  
8 A1 433 -63 A1 496  
9 A1 250 -44 A1 294  
10 A2 3075 51 A2 3024  
11 A2 1358 -47 A2 1405  
12 A2 874 -63 A2 937  
13 A2 267 -59 A2 326  
14 A2 158   A2   CH3 torsion
15 B1 3078 53 B1 3025 B1 & B2 reversed
16 B1 1377 -51 B1 1428 B1 & B2 reversed
17 B1 1222 -47 B1 1269 B1 & B2 reversed
18 B1 926 -60 B1 986 B1 & B2 reversed
19 B1 322 -74 B1 396 B1 & B2 reversed
20 B1 191 -71 B1 262 B1 & B2 reversed
21 B2 3073 56 B2 3017 B1 & B2 reversed
22 B2 2953 17 B2 2936 B1 & B2 reversed
23 B2 1359 -79 B2 1438 B1 & B2 reversed
24 B2 1243 -79 B2 1322 B1 & B2 reversed
25 B2 889 -69 B2 958 B1 & B2 reversed
26 B2 701 -70 B2 771 B1 & B2 reversed
27 B2 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.