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Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

B3PW91/6-31G

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 3247 3110   92 A1   3018 B1 & B2 reversed
2 A1 3109 2978   42 A1   2936  
3 A1 1486 1423   -28 A1   1451  
4 A1 1383 1325   -12 A1   1337  
5 A1 1067 1022   -99 A1   1121  
6 A1 826 791   -222 A1   1013  
7 A1 581 556   -147 A1   703  
8 A1 353 338   -158 A1   496  
9 A1 220 211   -83 A1   294  
10 A2 3245 3108   84 A2   3024  
11 A2 1488 1425   20 A2   1405  
12 A2 973 932   -5 A2   937  
13 A2 207 198   -128 A2   326  
14 A2 145 139    A2     CH3 torsion
15 B1 3247 3110   85 B1   3025 B1 & B2 reversed
16 B1 1500 1436   8 B1   1428 B1 & B2 reversed
17 B1 1087 1041   -228 B1   1269 B1 & B2 reversed
18 B1 919 880   -106 B1   986 B1 & B2 reversed
19 B1 276 264   -132 B1   396 B1 & B2 reversed
20 B1 168 161   -101 B1   262 B1 & B2 reversed
21 B2 3246 3109   92 B2   3017 B1 & B2 reversed
22 B2 3108 2976   40 B2   2936 B1 & B2 reversed
23 B2 1476 1413   -25 B2   1438 B1 & B2 reversed
24 B2 1360 1303   -19 B2   1322 B1 & B2 reversed
25 B2 977 936   -22 B2   958 B1 & B2 reversed
26 B2 666 638   -133 B2   771 B1 & B2 reversed
27 B2 314 301   -164 B2   465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9577

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.