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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

HF/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3065 47 A1 3018 B1 & B2 reversed
2 A1 2942 6 A1 2936  
3 A1 1440 -11 A1 1451  
4 A1 1390 53 A1 1337  
5 A1 1082 -39 A1 1121  
6 A1 676 -337 A1 1013  
7 A1 529 -174 A1 703  
8 A1 282 -214 A1 496  
9 A1 217 -77 A1 294  
10 A2 3066 42 A2 3024  
11 A2 1449 44 A2 1405  
12 A2 1012 75 A2 937  
13 A2 221 -105 A2 326  
14 A2 154   A2   CH3 torsion
15 B1 3068 43 B1 3025 B1 & B2 reversed
16 B1 1457 29 B1 1428 B1 & B2 reversed
17 B1 1071 -198 B1 1269 B1 & B2 reversed
18 B1 732 -254 B1 986 B1 & B2 reversed
19 B1 252 -144 B1 396 B1 & B2 reversed
20 B1 170 -92 B1 262 B1 & B2 reversed
21 B2 3064 47 B2 3017 B1 & B2 reversed
22 B2 2940 4 B2 2936 B1 & B2 reversed
23 B2 1431 -7 B2 1438 B1 & B2 reversed
24 B2 1370 48 B2 1322 B1 & B2 reversed
25 B2 991 33 B2 958 B1 & B2 reversed
26 B2 707 -64 B2 771 B1 & B2 reversed
27 B2 289 -176 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.8999

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.