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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

B3LYP/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3126 108 A1 3018 B1 & B2 reversed
2 A1 2984 48 A1 2936  
3 A1 1398 -53 A1 1451  
4 A1 1310 -27 A1 1337  
5 A1 1008 -113 A1 1121  
6 A1 713 -300 A1 1013  
7 A1 531 -172 A1 703  
8 A1 292 -204 A1 496  
9 A1 196 -98 A1 294  
10 A2 3124 100 A2 3024  
11 A2 1409 4 A2 1405  
12 A2 927 -10 A2 937  
13 A2 205 -121 A2 326  
14 A2 117   A2   CH3 torsion
15 B1 3126 101 B1 3025 B1 & B2 reversed
16 B1 1417 -11 B1 1428 B1 & B2 reversed
17 B1 1003 -266 B1 1269 B1 & B2 reversed
18 B1 796 -190 B1 986 B1 & B2 reversed
19 B1 245 -151 B1 396 B1 & B2 reversed
20 B1 145 -117 B1 262 B1 & B2 reversed
21 B2 3123 106 B2 3017 B1 & B2 reversed
22 B2 2983 47 B2 2936 B1 & B2 reversed
23 B2 1390 -48 B2 1438 B1 & B2 reversed
24 B2 1282 -40 B2 1322 B1 & B2 reversed
25 B2 921 -37 B2 958 B1 & B2 reversed
26 B2 612 -159 B2 771 B1 & B2 reversed
27 B2 287 -178 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9684

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.