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Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

B1B95/3-21G

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 3231 3091   73 A1   3018 B1 & B2 reversed
2 A1 3112 2977   41 A1   2936  
3 A1 1499 1434   -17 A1   1451  
4 A1 1387 1327   -10 A1   1337  
5 A1 1062 1016   -105 A1   1121  
6 A1 913 873   -140 A1   1013  
7 A1 580 555   -148 A1   703  
8 A1 401 384   -112 A1   496  
9 A1 239 228   -66 A1   294  
10 A2 3231 3091   67 A2   3024  
11 A2 1498 1433   28 A2   1405  
12 A2 947 906   -31 A2   937  
13 A2 196 188   -138 A2   326  
14 A2 129 123    A2     CH3 torsion
15 B1 3234 3094   69 B1   3025 B1 & B2 reversed
16 B1 1514 1449   21 B1   1428 B1 & B2 reversed
17 B1 1157 1106   -163 B1   1269 B1 & B2 reversed
18 B1 971 929   -57 B1   986 B1 & B2 reversed
19 B1 277 265   -131 B1   396 B1 & B2 reversed
20 B1 166 159   -103 B1   262 B1 & B2 reversed
21 B2 3230 3090   73 B2   3017 B1 & B2 reversed
22 B2 3110 2975   39 B2   2936 B1 & B2 reversed
23 B2 1486 1422   -16 B2   1438 B1 & B2 reversed
24 B2 1363 1304   -18 B2   1322 B1 & B2 reversed
25 B2 958 916   -42 B2   958 B1 & B2 reversed
26 B2 649 621   -150 B2   771 B1 & B2 reversed
27 B2 316 302   -163 B2   465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9567

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.