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Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

B2PLYP/6-31G(2df,p)

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 3199 3055   37 A1   3018 B1 & B2 reversed
2 A1 3092 2953   17 A1   2936  
3 A1 1475 1409   -42 A1   1451  
4 A1 1362 1301   -36 A1   1337  
5 A1 1172 1120   -1 A1   1121  
6 A1 1012 966   -47 A1   1013  
7 A1 685 654   -49 A1   703  
8 A1 486 464   -32 A1   496  
9 A1 271 258   -36 A1   294  
10 A2 3202 3058   34 A2   3024  
11 A2 1461 1395   -10 A2   1405  
12 A2 933 891   -46 A2   937  
13 A2 288 275   -51 A2   326  
14 A2 175 167    A2     CH3 torsion
15 B1 3206 3062   37 B1   3025 B1 & B2 reversed
16 B1 1480 1413   -15 B1   1428 B1 & B2 reversed
17 B1 1375 1313   44 B1   1269 B1 & B2 reversed
18 B1 992 948   -38 B1   986 B1 & B2 reversed
19 B1 352 336   -60 B1   396 B1 & B2 reversed
20 B1 208 199   -63 B1   262 B1 & B2 reversed
21 B2 3198 3054   37 B2   3017 B1 & B2 reversed
22 B2 3090 2951   15 B2   2936 B1 & B2 reversed
23 B2 1465 1399   -39 B2   1438 B1 & B2 reversed
24 B2 1346 1285   -37 B2   1322 B1 & B2 reversed
25 B2 947 904   -54 B2   958 B1 & B2 reversed
26 B2 745 712   -59 B2   771 B1 & B2 reversed
27 B2 451 431   -34 B2   465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.955

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.