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Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

B2PLYP=FULLultrafine/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 3179 3049   31 A1   3018 B1 & B2 reversed
2 A1 3082 2956   20 A1   2936  
3 A1 1477 1416   -35 A1   1451  
4 A1 1359 1303   -34 A1   1337  
5 A1 1141 1095   -26 A1   1121  
6 A1 1014 973   -40 A1   1013  
7 A1 675 647   -56 A1   703  
8 A1 474 455   -41 A1   496  
9 A1 266 255   -39 A1   294  
10 A2 3183 3052   28 A2   3024  
11 A2 1465 1405   -0 A2   1405  
12 A2 941 902   -35 A2   937  
13 A2 292 280   -46 A2   326  
14 A2 174 167    A2     CH3 torsion
15 B1 3187 3057   32 B1   3025 B1 & B2 reversed
16 B1 1481 1421   -7 B1   1428 B1 & B2 reversed
17 B1 1319 1265   -4 B1   1269 B1 & B2 reversed
18 B1 995 955   -31 B1   986 B1 & B2 reversed
19 B1 351 337   -59 B1   396 B1 & B2 reversed
20 B1 208 200   -62 B1   262 B1 & B2 reversed
21 B2 3178 3048   31 B2   3017 B1 & B2 reversed
22 B2 3080 2954   18 B2   2936 B1 & B2 reversed
23 B2 1466 1406   -32 B2   1438 B1 & B2 reversed
24 B2 1344 1289   -33 B2   1322 B1 & B2 reversed
25 B2 950 911   -47 B2   958 B1 & B2 reversed
26 B2 742 711   -60 B2   771 B1 & B2 reversed
27 B2 446 428   -37 B2   465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9591

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.