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Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

mPW1PW91/3-21G

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 3237 3090   72 A1   3018 B1 & B2 reversed
2 A1 3119 2977   41 A1   2936  
3 A1 1506 1438   -13 A1   1451  
4 A1 1399 1335   -2 A1   1337  
5 A1 1073 1025   -96 A1   1121  
6 A1 921 879   -134 A1   1013  
7 A1 588 561   -142 A1   703  
8 A1 406 388   -108 A1   496  
9 A1 245 233   -61 A1   294  
10 A2 3238 3091   67 A2   3024  
11 A2 1506 1438   33 A2   1405  
12 A2 957 914   -23 A2   937  
13 A2 204 194   -132 A2   326  
14 A2 138 132    A2     CH3 torsion
15 B1 3242 3095   70 B1   3025 B1 & B2 reversed
16 B1 1522 1453   25 B1   1428 B1 & B2 reversed
17 B1 1166 1113   -156 B1   1269 B1 & B2 reversed
18 B1 981 936   -50 B1   986 B1 & B2 reversed
19 B1 283 271   -125 B1   396 B1 & B2 reversed
20 B1 174 166   -96 B1   262 B1 & B2 reversed
21 B2 3235 3089   72 B2   3017 B1 & B2 reversed
22 B2 3116 2975   39 B2   2936 B1 & B2 reversed
23 B2 1493 1425   -13 B2   1438 B1 & B2 reversed
24 B2 1375 1312   -10 B2   1322 B1 & B2 reversed
25 B2 970 926   -32 B2   958 B1 & B2 reversed
26 B2 658 628   -143 B2   771 B1 & B2 reversed
27 B2 324 309   -156 B2   465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9546

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.