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Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

PBE1PBE/6-31G

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 3259 3116   98 A1   3018 B1 & B2 reversed
2 A1 3121 2984   48 A1   2936  
3 A1 1489 1423   -28 A1   1451  
4 A1 1394 1332   -5 A1   1337  
5 A1 1078 1031   -90 A1   1121  
6 A1 837 800   -213 A1   1013  
7 A1 602 575   -128 A1   703  
8 A1 357 342   -154 A1   496  
9 A1 224 214   -80 A1   294  
10 A2 3258 3114   90 A2   3024  
11 A2 1490 1425   20 A2   1405  
12 A2 983 940   3 A2   937  
13 A2 210 201   -125 A2   326  
14 A2 147 141    A2     CH3 torsion
15 B1 3260 3117   92 B1   3025 B1 & B2 reversed
16 B1 1502 1436   8 B1   1428 B1 & B2 reversed
17 B1 1098 1050   -219 B1   1269 B1 & B2 reversed
18 B1 932 891   -95 B1   986 B1 & B2 reversed
19 B1 279 266   -130 B1   396 B1 & B2 reversed
20 B1 171 164   -98 B1   262 B1 & B2 reversed
21 B2 3258 3115   98 B2   3017 B1 & B2 reversed
22 B2 3120 2982   46 B2   2936 B1 & B2 reversed
23 B2 1478 1412   -26 B2   1438 B1 & B2 reversed
24 B2 1370 1310   -12 B2   1322 B1 & B2 reversed
25 B2 987 943   -15 B2   958 B1 & B2 reversed
26 B2 690 659   -112 B2   771 B1 & B2 reversed
27 B2 319 304   -161 B2   465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9559

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.