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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

MP2/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3108 90 A1 3018 B1 & B2 reversed
2 A1 2958 22 A1 2936  
3 A1 1427 -24 A1 1451  
4 A1 1360 23 A1 1337  
5 A1 1046 -75 A1 1121  
6 A1 823 -190 A1 1013  
7 A1 553 -150 A1 703  
8 A1 352 -144 A1 496  
9 A1 210 -84 A1 294  
10 A2 3111 87 A2 3024  
11 A2 1436 31 A2 1405  
12 A2 973 36 A2 937  
13 A2 237 -89 A2 326  
14 A2 154   A2   CH3 torsion
15 B1 3113 88 B1 3025 B1 & B2 reversed
16 B1 1443 15 B1 1428 B1 & B2 reversed
17 B1 1069 -200 B1 1269 B1 & B2 reversed
18 B1 926 -60 B1 986 B1 & B2 reversed
19 B1 275 -121 B1 396 B1 & B2 reversed
20 B1 182 -80 B1 262 B1 & B2 reversed
21 B2 3107 90 B2 3017 B1 & B2 reversed
22 B2 2957 21 B2 2936 B1 & B2 reversed
23 B2 1418 -20 B2 1438 B1 & B2 reversed
24 B2 1337 15 B2 1322 B1 & B2 reversed
25 B2 967 9 B2 958 B1 & B2 reversed
26 B2 635 -136 B2 771 B1 & B2 reversed
27 B2 337 -128 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9653

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.