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Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

PBEPBEultrafine/Def2TZVPP

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 3098 3098   80 A1   3018 B1 & B2 reversed
2 A1 2996 2996   60 A1   2936  
3 A1 1407 1407   -44 A1   1451  
4 A1 1286 1286   -51 A1   1337  
5 A1 1128 1128   7 A1   1121  
6 A1 966 966   -47 A1   1013  
7 A1 646 646   -57 A1   703  
8 A1 467 467   -29 A1   496  
9 A1 259 259   -35 A1   294  
10 A2 3101 3101   77 A2   3024  
11 A2 1394 1394   -11 A2   1405  
12 A2 888 888   -49 A2   937  
13 A2 282 282   -44 A2   326  
14 A2 174 174    A2     CH3 torsion
15 B1 3105 3105   80 B1   3025 B1 & B2 reversed
16 B1 1412 1412   -16 B1   1428 B1 & B2 reversed
17 B1 1319 1319   50 B1   1269 B1 & B2 reversed
18 B1 945 945   -41 B1   986 B1 & B2 reversed
19 B1 343 343   -53 B1   396 B1 & B2 reversed
20 B1 206 206   -56 B1   262 B1 & B2 reversed
21 B2 3097 3097   80 B2   3017 B1 & B2 reversed
22 B2 2994 2994   58 B2   2936 B1 & B2 reversed
23 B2 1396 1396   -42 B2   1438 B1 & B2 reversed
24 B2 1270 1270   -52 B2   1322 B1 & B2 reversed
25 B2 899 899   -59 B2   958 B1 & B2 reversed
26 B2 705 705   -66 B2   771 B1 & B2 reversed
27 B2 435 435   -30 B2   465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 1

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.