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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

HF/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3039 21 A1 3018 B1 & B2 reversed
2 A1 2946 10 A1 2936  
3 A1 1456 5 A1 1451  
4 A1 1393 56 A1 1337  
5 A1 1065 -56 A1 1121  
6 A1 769 -244 A1 1013  
7 A1 582 -121 A1 703  
8 A1 371 -125 A1 496  
9 A1 242 -52 A1 294  
10 A2 3044 20 A2 3024  
11 A2 1458 53 A2 1405  
12 A2 970 33 A2 937  
13 A2 210 -116 A2 326  
14 A2 133   A2   CH3 torsion
15 B1 3047 22 B1 3025 B1 & B2 reversed
16 B1 1472 44 B1 1428 B1 & B2 reversed
17 B1 1076 -193 B1 1269 B1 & B2 reversed
18 B1 905 -81 B1 986 B1 & B2 reversed
19 B1 271 -125 B1 396 B1 & B2 reversed
20 B1 161 -101 B1 262 B1 & B2 reversed
21 B2 3039 22 B2 3017 B1 & B2 reversed
22 B2 2943 7 B2 2936 B1 & B2 reversed
23 B2 1444 6 B2 1438 B1 & B2 reversed
24 B2 1370 48 B2 1322 B1 & B2 reversed
25 B2 971 13 B2 958 B1 & B2 reversed
26 B2 684 -87 B2 771 B1 & B2 reversed
27 B2 308 -157 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9056

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.