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Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

B1B95/6-311G**

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 3186 3059   41 A1   3018 B1 & B2 reversed
2 A1 3079 2957   21 A1   2936  
3 A1 1453 1395   -56 A1   1451  
4 A1 1351 1297   -40 A1   1337  
5 A1 1150 1104   -17 A1   1121  
6 A1 1007 967   -46 A1   1013  
7 A1 678 651   -52 A1   703  
8 A1 476 457   -39 A1   496  
9 A1 265 254   -40 A1   294  
10 A2 3191 3064   40 A2   3024  
11 A2 1438 1381   -24 A2   1405  
12 A2 926 889   -48 A2   937  
13 A2 287 275   -51 A2   326  
14 A2 179 172    A2     CH3 torsion
15 B1 3195 3068   43 B1   3025 B1 & B2 reversed
16 B1 1454 1396   -32 B1   1428 B1 & B2 reversed
17 B1 1345 1291   22 B1   1269 B1 & B2 reversed
18 B1 990 950   -36 B1   986 B1 & B2 reversed
19 B1 350 336   -60 B1   396 B1 & B2 reversed
20 B1 211 203   -59 B1   262 B1 & B2 reversed
21 B2 3185 3058   41 B2   3017 B1 & B2 reversed
22 B2 3077 2954   18 B2   2936 B1 & B2 reversed
23 B2 1442 1385   -53 B2   1438 B1 & B2 reversed
24 B2 1331 1278   -44 B2   1322 B1 & B2 reversed
25 B2 945 908   -50 B2   958 B1 & B2 reversed
26 B2 740 711   -60 B2   771 B1 & B2 reversed
27 B2 448 430   -35 B2   465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9601

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.