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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

PBEPBE/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3133 115 A1 3018 B1 & B2 reversed
2 A1 2994 58 A1 2936  
3 A1 1423 -28 A1 1451  
4 A1 1300 -37 A1 1337  
5 A1 1003 -118 A1 1121  
6 A1 806 -207 A1 1013  
7 A1 527 -176 A1 703  
8 A1 340 -156 A1 496  
9 A1 205 -89 A1 294  
10 A2 3127 103 A2 3024  
11 A2 1424 19 A2 1405  
12 A2 908 -29 A2 937  
13 A2 191 -135 A2 326  
14 A2 132   A2   CH3 torsion
15 B1 3130 105 B1 3025 B1 & B2 reversed
16 B1 1435 7 B1 1428 B1 & B2 reversed
17 B1 1039 -230 B1 1269 B1 & B2 reversed
18 B1 881 -105 B1 986 B1 & B2 reversed
19 B1 260 -136 B1 396 B1 & B2 reversed
20 B1 154 -108 B1 262 B1 & B2 reversed
21 B2 3132 115 B2 3017 B1 & B2 reversed
22 B2 2993 57 B2 2936 B1 & B2 reversed
23 B2 1413 -25 B2 1438 B1 & B2 reversed
24 B2 1277 -45 B2 1322 B1 & B2 reversed
25 B2 915 -43 B2 958 B1 & B2 reversed
26 B2 598 -173 B2 771 B1 & B2 reversed
27 B2 293 -172 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9862

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.