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Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

CID/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 3292 3079   61 A1   3018 B1 & B2 reversed
2 A1 3169 2964   28 A1   2936  
3 A1 1543 1443   -8 A1   1451  
4 A1 1469 1374   37 A1   1337  
5 A1 1135 1062   -59 A1   1121  
6 A1 807 755   -258 A1   1013  
7 A1 630 589   -114 A1   703  
8 A1 360 336   -160 A1   496  
9 A1 233 218   -76 A1   294  
10 A2 3291 3078   54 A2   3024  
11 A2 1545 1445   40 A2   1405  
12 A2 1044 977   40 A2   937  
13 A2 226 211   -115 A2   326  
14 A2 159 149    A2     CH3 torsion
15 B1 3293 3080   55 B1   3025 B1 & B2 reversed
16 B1 1555 1455   27 B1   1428 B1 & B2 reversed
17 B1 1133 1060   -209 B1   1269 B1 & B2 reversed
18 B1 927 867   -119 B1   986 B1 & B2 reversed
19 B1 285 267   -129 B1   396 B1 & B2 reversed
20 B1 179 168   -94 B1   262 B1 & B2 reversed
21 B2 3291 3078   61 B2   3017 B1 & B2 reversed
22 B2 3165 2960   24 B2   2936 B1 & B2 reversed
23 B2 1533 1434   -4 B2   1438 B1 & B2 reversed
24 B2 1446 1352   30 B2   1322 B1 & B2 reversed
25 B2 1042 975   17 B2   958 B1 & B2 reversed
26 B2 741 693   -78 B2   771 B1 & B2 reversed
27 B2 324 303   -162 B2   465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9352

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.