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Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

PBEPBE/6-311G**

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 3106 3077   59 A1   3018 B1 & B2 reversed
2 A1 3000 2973   37 A1   2936  
3 A1 1409 1396   -55 A1   1451  
4 A1 1297 1286   -51 A1   1337  
5 A1 1089 1079   -42 A1   1121  
6 A1 970 961   -52 A1   1013  
7 A1 629 623   -80 A1   703  
8 A1 450 446   -50 A1   496  
9 A1 258 256   -38 A1   294  
10 A2 3108 3080   56 A2   3024  
11 A2 1394 1381   -24 A2   1405  
12 A2 892 884   -53 A2   937  
13 A2 274 271   -55 A2   326  
14 A2 174 172    A2     CH3 torsion
15 B1 3112 3084   59 B1   3025 B1 & B2 reversed
16 B1 1409 1397   -31 B1   1428 B1 & B2 reversed
17 B1 1276 1264   -5 B1   1269 B1 & B2 reversed
18 B1 950 942   -44 B1   986 B1 & B2 reversed
19 B1 338 335   -61 B1   396 B1 & B2 reversed
20 B1 204 203   -59 B1   262 B1 & B2 reversed
21 B2 3104 3076   59 B2   3017 B1 & B2 reversed
22 B2 2998 2971   35 B2   2936 B1 & B2 reversed
23 B2 1398 1385   -53 B2   1438 B1 & B2 reversed
24 B2 1278 1266   -56 B2   1322 B1 & B2 reversed
25 B2 909 901   -57 B2   958 B1 & B2 reversed
26 B2 692 686   -85 B2   771 B1 & B2 reversed
27 B2 423 420   -45 B2   465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9909

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.