return to home page

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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

HF/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2979 -39 A1 3018 B1 & B2 reversed
2 A1 2910 -26 A1 2936  
3 A1 1468 17 A1 1451  
4 A1 1419 82 A1 1337  
5 A1 1150 29 A1 1121  
6 A1 1033 20 A1 1013  
7 A1 704 1 A1 703  
8 A1 499 3 A1 496  
9 A1 289 -5 A1 294  
10 A2 2989 -35 A2 3024  
11 A2 1457 52 A2 1405  
12 A2 974 37 A2 937  
13 A2 291 -35 A2 326  
14 A2 188   A2   CH3 torsion
15 B1 2994 -31 B1 3025 B1 & B2 reversed
16 B1 1473 45 B1 1428 B1 & B2 reversed
17 B1 1342 73 B1 1269 B1 & B2 reversed
18 B1 1030 44 B1 986 B1 & B2 reversed
19 B1 363 -33 B1 396 B1 & B2 reversed
20 B1 216 -46 B1 262 B1 & B2 reversed
21 B2 2978 -39 B2 3017 B1 & B2 reversed
22 B2 2907 -29 B2 2936 B1 & B2 reversed
23 B2 1458 20 B2 1438 B1 & B2 reversed
24 B2 1407 85 B2 1322 B1 & B2 reversed
25 B2 982 24 B2 958 B1 & B2 reversed
26 B2 776 5 B2 771 B1 & B2 reversed
27 B2 449 -16 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9026

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.