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Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

B3LYP/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 3155 3050   32 A1   3018 B1 & B2 reversed
2 A1 3059 2957   21 A1   2936  
3 A1 1460 1412   -39 A1   1451  
4 A1 1346 1301   -36 A1   1337  
5 A1 1145 1107   -14 A1   1121  
6 A1 1007 973   -40 A1   1013  
7 A1 654 632   -71 A1   703  
8 A1 476 460   -36 A1   496  
9 A1 265 256   -38 A1   294  
10 A2 3159 3053   29 A2   3024  
11 A2 1451 1402   -3 A2   1405  
12 A2 932 901   -36 A2   937  
13 A2 288 278   -48 A2   326  
14 A2 175 169    A2     CH3 torsion
15 B1 3163 3057   32 B1   3025 B1 & B2 reversed
16 B1 1467 1418   -10 B1   1428 B1 & B2 reversed
17 B1 1330 1286   17 B1   1269 B1 & B2 reversed
18 B1 988 955   -31 B1   986 B1 & B2 reversed
19 B1 350 338   -58 B1   396 B1 & B2 reversed
20 B1 206 199   -63 B1   262 B1 & B2 reversed
21 B2 3154 3048   31 B2   3017 B1 & B2 reversed
22 B2 3056 2954   18 B2   2936 B1 & B2 reversed
23 B2 1451 1402   -36 B2   1438 B1 & B2 reversed
24 B2 1330 1286   -36 B2   1322 B1 & B2 reversed
25 B2 942 911   -47 B2   958 B1 & B2 reversed
26 B2 720 696   -75 B2   771 B1 & B2 reversed
27 B2 443 428   -37 B2   465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9666

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.