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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

HF/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2994 -24 A1 3018 B1 & B2 reversed
2 A1 2909 -27 A1 2936  
3 A1 1436 -15 A1 1451  
4 A1 1361 24 A1 1337  
5 A1 1159 38 A1 1121  
6 A1 1006 -7 A1 1013  
7 A1 687 -16 A1 703  
8 A1 496 0 A1 496  
9 A1 265 -29 A1 294  
10 A2 2997 -27 A2 3024  
11 A2 1427 22 A2 1405  
12 A2 938 1 A2 937  
13 A2 298 -28 A2 326  
14 A2 184   A2   CH3 torsion
15 B1 3002 -23 B1 3025 B1 & B2 reversed
16 B1 1442 14 B1 1428 B1 & B2 reversed
17 B1 1336 67 B1 1269 B1 & B2 reversed
18 B1 994 8 B1 986 B1 & B2 reversed
19 B1 356 -40 B1 396 B1 & B2 reversed
20 B1 215 -47 B1 262 B1 & B2 reversed
21 B2 2992 -25 B2 3017 B1 & B2 reversed
22 B2 2905 -31 B2 2936 B1 & B2 reversed
23 B2 1428 -10 B2 1438 B1 & B2 reversed
24 B2 1346 24 B2 1322 B1 & B2 reversed
25 B2 945 -13 B2 958 B1 & B2 reversed
26 B2 748 -23 B2 771 B1 & B2 reversed
27 B2 458 -7 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9101

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.