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Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

B3LYP/LANL2DZ

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 3235 3110   92 A1   3018 B1 & B2 reversed
2 A1 3094 2974   38 A1   2936  
3 A1 1462 1406   -45 A1   1451  
4 A1 1381 1327   -10 A1   1337  
5 A1 1064 1023   -98 A1   1121  
6 A1 782 752   -261 A1   1013  
7 A1 556 535   -168 A1   703  
8 A1 328 315   -181 A1   496  
9 A1 215 206   -88 A1   294  
10 A2 3236 3111   87 A2   3024  
11 A2 1471 1414   9 A2   1405  
12 A2 986 947   10 A2   937  
13 A2 228 219   -107 A2   326  
14 A2 141 135    A2     CH3 torsion
15 B1 3239 3113   88 B1   3025 B1 & B2 reversed
16 B1 1480 1423   -5 B1   1428 B1 & B2 reversed
17 B1 1077 1035   -234 B1   1269 B1 & B2 reversed
18 B1 877 843   -143 B1   986 B1 & B2 reversed
19 B1 268 258   -138 B1   396 B1 & B2 reversed
20 B1 174 167   -95 B1   262 B1 & B2 reversed
21 B2 3233 3108   91 B2   3017 B1 & B2 reversed
22 B2 3092 2972   36 B2   2936 B1 & B2 reversed
23 B2 1452 1396   -42 B2   1438 B1 & B2 reversed
24 B2 1358 1305   -17 B2   1322 B1 & B2 reversed
25 B2 978 940   -18 B2   958 B1 & B2 reversed
26 B2 642 617   -154 B2   771 B1 & B2 reversed
27 B2 318 306   -159 B2   465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9612

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.