return to home page

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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

PBEPBE/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3073 55 A1 3018 B1 & B2 reversed
2 A1 2970 34 A1 2936  
3 A1 1412 -39 A1 1451  
4 A1 1303 -34 A1 1337  
5 A1 1081 -40 A1 1121  
6 A1 970 -43 A1 1013  
7 A1 624 -79 A1 703  
8 A1 446 -50 A1 496  
9 A1 256 -38 A1 294  
10 A2 3075 51 A2 3024  
11 A2 1398 -7 A2 1405  
12 A2 897 -40 A2 937  
13 A2 270 -56 A2 326  
14 A2 177   A2   CH3 torsion
15 B1 3079 54 B1 3025 B1 & B2 reversed
16 B1 1415 -13 B1 1428 B1 & B2 reversed
17 B1 1264 -5 B1 1269 B1 & B2 reversed
18 B1 954 -32 B1 986 B1 & B2 reversed
19 B1 336 -60 B1 396 B1 & B2 reversed
20 B1 207 -55 B1 262 B1 & B2 reversed
21 B2 3071 54 B2 3017 B1 & B2 reversed
22 B2 2967 31 B2 2936 B1 & B2 reversed
23 B2 1401 -37 B2 1438 B1 & B2 reversed
24 B2 1283 -39 B2 1322 B1 & B2 reversed
25 B2 909 -49 B2 958 B1 & B2 reversed
26 B2 688 -83 B2 771 B1 & B2 reversed
27 B2 418 -47 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9896

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.