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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

BLYP/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3078 60 A1 3018 B1 & B2 reversed
2 A1 2980 44 A1 2936  
3 A1 1441 -10 A1 1451  
4 A1 1320 -17 A1 1337  
5 A1 1072 -49 A1 1121  
6 A1 971 -42 A1 1013  
7 A1 598 -105 A1 703  
8 A1 442 -54 A1 496  
9 A1 249 -45 A1 294  
10 A2 3075 51 A2 3024  
11 A2 1431 26 A2 1405  
12 A2 910 -27 A2 937  
13 A2 258 -68 A2 326  
14 A2 176   A2   CH3 torsion
15 B1 3079 54 B1 3025 B1 & B2 reversed
16 B1 1445 17 B1 1428 B1 & B2 reversed
17 B1 1252 -17 B1 1269 B1 & B2 reversed
18 B1 960 -26 B1 986 B1 & B2 reversed
19 B1 331 -65 B1 396 B1 & B2 reversed
20 B1 201 -61 B1 262 B1 & B2 reversed
21 B2 3077 60 B2 3017 B1 & B2 reversed
22 B2 2977 41 B2 2936 B1 & B2 reversed
23 B2 1432 -6 B2 1438 B1 & B2 reversed
24 B2 1301 -21 B2 1322 B1 & B2 reversed
25 B2 917 -41 B2 958 B1 & B2 reversed
26 B2 671 -100 B2 771 B1 & B2 reversed
27 B2 401 -64 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9919

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.