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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

B3PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3110 92 A1 3018 B1 & B2 reversed
2 A1 2978 42 A1 2936  
3 A1 1423 -28 A1 1451  
4 A1 1325 -12 A1 1337  
5 A1 1022 -99 A1 1121  
6 A1 791 -222 A1 1013  
7 A1 556 -147 A1 703  
8 A1 338 -158 A1 496  
9 A1 211 -83 A1 294  
10 A2 3108 84 A2 3024  
11 A2 1425 20 A2 1405  
12 A2 932 -5 A2 937  
13 A2 198 -128 A2 326  
14 A2 139   A2   CH3 torsion
15 B1 3110 85 B1 3025 B1 & B2 reversed
16 B1 1436 8 B1 1428 B1 & B2 reversed
17 B1 1041 -228 B1 1269 B1 & B2 reversed
18 B1 880 -106 B1 986 B1 & B2 reversed
19 B1 264 -132 B1 396 B1 & B2 reversed
20 B1 161 -101 B1 262 B1 & B2 reversed
21 B2 3109 92 B2 3017 B1 & B2 reversed
22 B2 2976 40 B2 2936 B1 & B2 reversed
23 B2 1413 -25 B2 1438 B1 & B2 reversed
24 B2 1303 -19 B2 1322 B1 & B2 reversed
25 B2 936 -22 B2 958 B1 & B2 reversed
26 B2 638 -133 B2 771 B1 & B2 reversed
27 B2 301 -164 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9577

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.