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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

QCISD/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3087 69 A1 3018 B1 & B2 reversed
2 A1 2982 46 A1 2936  
3 A1 1474 23 A1 1451  
4 A1 1364 27 A1 1337  
5 A1 1033 -88 A1 1121  
6 A1 827 -186 A1 1013  
7 A1 536 -167 A1 703  
8 A1 381 -115 A1 496  
9 A1 238 -56 A1 294  
10 A2 3085 61 A2 3024  
11 A2 1474 69 A2 1405  
12 A2 929 -8 A2 937  
13 A2 196 -130 A2 326  
14 A2 128   A2   CH3 torsion
15 B1 3089 64 B1 3025 B1 & B2 reversed
16 B1 1487 59 B1 1428 B1 & B2 reversed
17 B1 1085 -184 B1 1269 B1 & B2 reversed
18 B1 924 -62 B1 986 B1 & B2 reversed
19 B1 268 -128 B1 396 B1 & B2 reversed
20 B1 157 -105 B1 262 B1 & B2 reversed
21 B2 3086 69 B2 3017 B1 & B2 reversed
22 B2 2979 43 B2 2936 B1 & B2 reversed
23 B2 1464 26 B2 1438 B1 & B2 reversed
24 B2 1340 18 B2 1322 B1 & B2 reversed
25 B2 939 -19 B2 958 B1 & B2 reversed
26 B2 609 -162 B2 771 B1 & B2 reversed
27 B2 298 -167 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9692

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.