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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

B3LYP/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3108 90 A1 3018 B1 & B2 reversed
2 A1 2961 25 A1 2936  
3 A1 1412 -39 A1 1451  
4 A1 1321 -16 A1 1337  
5 A1 1018 -103 A1 1121  
6 A1 723 -290 A1 1013  
7 A1 536 -167 A1 703  
8 A1 303 -193 A1 496  
9 A1 197 -97 A1 294  
10 A2 3106 82 A2 3024  
11 A2 1419 14 A2 1405  
12 A2 935 -2 A2 937  
13 A2 201 -125 A2 326  
14 A2 126   A2   CH3 torsion
15 B1 3109 84 B1 3025 B1 & B2 reversed
16 B1 1429 1 B1 1428 B1 & B2 reversed
17 B1 1016 -253 B1 1269 B1 & B2 reversed
18 B1 808 -178 B1 986 B1 & B2 reversed
19 B1 250 -146 B1 396 B1 & B2 reversed
20 B1 151 -111 B1 262 B1 & B2 reversed
21 B2 3106 89 B2 3017 B1 & B2 reversed
22 B2 2960 24 B2 2936 B1 & B2 reversed
23 B2 1403 -35 B2 1438 B1 & B2 reversed
24 B2 1296 -26 B2 1322 B1 & B2 reversed
25 B2 933 -25 B2 958 B1 & B2 reversed
26 B2 618 -153 B2 771 B1 & B2 reversed
27 B2 290 -175 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9745

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.