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Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

PBE1PBE/6-311G**

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 3189 3060   42 A1   3018 B1 & B2 reversed
2 A1 3082 2957   21 A1   2936  
3 A1 1454 1395   -56 A1   1451  
4 A1 1356 1301   -36 A1   1337  
5 A1 1155 1108   -13 A1   1121  
6 A1 1013 972   -41 A1   1013  
7 A1 687 659   -44 A1   703  
8 A1 481 462   -34 A1   496  
9 A1 271 260   -34 A1   294  
10 A2 3194 3065   41 A2   3024  
11 A2 1439 1380   -25 A2   1405  
12 A2 932 894   -43 A2   937  
13 A2 292 280   -46 A2   326  
14 A2 183 176    A2     CH3 torsion
15 B1 3198 3068   43 B1   3025 B1 & B2 reversed
16 B1 1455 1396   -32 B1   1428 B1 & B2 reversed
17 B1 1348 1294   25 B1   1269 B1 & B2 reversed
18 B1 996 955   -31 B1   986 B1 & B2 reversed
19 B1 356 342   -54 B1   396 B1 & B2 reversed
20 B1 216 207   -55 B1   262 B1 & B2 reversed
21 B2 3188 3058   41 B2   3017 B1 & B2 reversed
22 B2 3079 2954   18 B2   2936 B1 & B2 reversed
23 B2 1443 1384   -54 B2   1438 B1 & B2 reversed
24 B2 1336 1282   -40 B2   1322 B1 & B2 reversed
25 B2 951 913   -45 B2   958 B1 & B2 reversed
26 B2 749 718   -53 B2   771 B1 & B2 reversed
27 B2 454 436   -29 B2   465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9594

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.