return to home page

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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

mPW1PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3090 72 A1 3018 B1 & B2 reversed
2 A1 2960 24 A1 2936  
3 A1 1414 -37 A1 1451  
4 A1 1323 -14 A1 1337  
5 A1 1022 -99 A1 1121  
6 A1 786 -227 A1 1013  
7 A1 565 -138 A1 703  
8 A1 336 -160 A1 496  
9 A1 211 -83 A1 294  
10 A2 3089 65 A2 3024  
11 A2 1416 11 A2 1405  
12 A2 932 -5 A2 937  
13 A2 199 -127 A2 326  
14 A2 139   A2   CH3 torsion
15 B1 3091 66 B1 3025 B1 & B2 reversed
16 B1 1427 -1 B1 1428 B1 & B2 reversed
17 B1 1038 -231 B1 1269 B1 & B2 reversed
18 B1 878 -108 B1 986 B1 & B2 reversed
19 B1 263 -133 B1 396 B1 & B2 reversed
20 B1 162 -100 B1 262 B1 & B2 reversed
21 B2 3089 72 B2 3017 B1 & B2 reversed
22 B2 2958 22 B2 2936 B1 & B2 reversed
23 B2 1404 -34 B2 1438 B1 & B2 reversed
24 B2 1300 -22 B2 1322 B1 & B2 reversed
25 B2 936 -22 B2 958 B1 & B2 reversed
26 B2 649 -122 B2 771 B1 & B2 reversed
27 B2 300 -165 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9466

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.