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Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

wB97X-D/aug-cc-pVTZ

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 3182 3044   26 A1   3018 B1 & B2 reversed
2 A1 3077 2943   7 A1   2936  
3 A1 1455 1392   -59 A1   1451  
4 A1 1351 1293   -44 A1   1337  
5 A1 1182 1131   10 A1   1121  
6 A1 1011 967   -46 A1   1013  
7 A1 687 658   -45 A1   703  
8 A1 489 468   -28 A1   496  
9 A1 271 259   -35 A1   294  
10 A2 3185 3047   23 A2   3024  
11 A2 1456 1393   -12 A2   1405  
12 A2 936 895   -42 A2   937  
13 A2 300 287   -39 A2   326  
14 A2 179 172    A2     CH3 torsion
15 B1 3189 3051   26 B1   3025 B1 & B2 reversed
16 B1 1474 1410   -18 B1   1428 B1 & B2 reversed
17 B1 1370 1310   41 B1   1269 B1 & B2 reversed
18 B1 993 950   -36 B1   986 B1 & B2 reversed
19 B1 361 345   -51 B1   396 B1 & B2 reversed
20 B1 216 206   -56 B1   262 B1 & B2 reversed
21 B2 3181 3043   26 B2   3017 B1 & B2 reversed
22 B2 3075 2941   5 B2   2936 B1 & B2 reversed
23 B2 1445 1382   -56 B2   1438 B1 & B2 reversed
24 B2 1337 1279   -43 B2   1322 B1 & B2 reversed
25 B2 945 904   -54 B2   958 B1 & B2 reversed
26 B2 747 715   -56 B2   771 B1 & B2 reversed
27 B2 457 437   -28 B2   465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9566

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.