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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 3084 66 A1 3018 B1 & B2 reversed
2 A1 2972 36 A1 2936  
3 A1 1404 -47 A1 1451  
4 A1 1290 -47 A1 1337  
5 A1 1089 -32 A1 1121  
6 A1 964 -49 A1 1013  
7 A1 629 -74 A1 703  
8 A1 450 -46 A1 496  
9 A1 252 -42 A1 294  
10 A2 3082 58 A2 3024  
11 A2 1391 -14 A2 1405  
12 A2 891 -46 A2 937  
13 A2 261 -65 A2 326  
14 A2 180   A2   CH3 torsion
15 B1 3086 61 B1 3025 B1 & B2 reversed
16 B1 1409 -19 B1 1428 B1 & B2 reversed
17 B1 1280 11 B1 1269 B1 & B2 reversed
18 B1 946 -40 B1 986 B1 & B2 reversed
19 B1 334 -62 B1 396 B1 & B2 reversed
20 B1 208 -54 B1 262 B1 & B2 reversed
21 B2 3083 66 B2 3017 B1 & B2 reversed
22 B2 2970 34 B2 2936 B1 & B2 reversed
23 B2 1394 -44 B2 1438 B1 & B2 reversed
24 B2 1271 -51 B2 1322 B1 & B2 reversed
25 B2 903 -55 B2 958 B1 & B2 reversed
26 B2 693 -78 B2 771 B1 & B2 reversed
27 B2 411 -54 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9863

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.