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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

B3PW91/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3081 63 A1 3018 B1 & B2 reversed
2 A1 2963 27 A1 2936  
3 A1 1375 -76 A1 1451  
4 A1 1265 -72 A1 1337  
5 A1 1076 -45 A1 1121  
6 A1 951 -62 A1 1013  
7 A1 636 -67 A1 703  
8 A1 441 -55 A1 496  
9 A1 251 -43 A1 294  
10 A2 3086 62 A2 3024  
11 A2 1365 -40 A2 1405  
12 A2 870 -67 A2 937  
13 A2 265 -61 A2 326  
14 A2 168   A2   CH3 torsion
15 B1 3089 64 B1 3025 B1 & B2 reversed
16 B1 1381 -47 B1 1428 B1 & B2 reversed
17 B1 1257 -12 B1 1269 B1 & B2 reversed
18 B1 928 -58 B1 986 B1 & B2 reversed
19 B1 325 -71 B1 396 B1 & B2 reversed
20 B1 199 -63 B1 262 B1 & B2 reversed
21 B2 3080 63 B2 3017 B1 & B2 reversed
22 B2 2961 25 B2 2936 B1 & B2 reversed
23 B2 1364 -74 B2 1438 B1 & B2 reversed
24 B2 1247 -75 B2 1322 B1 & B2 reversed
25 B2 889 -69 B2 958 B1 & B2 reversed
26 B2 694 -77 B2 771 B1 & B2 reversed
27 B2 414 -51 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.965

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.