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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

B3LYP/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3084 66 A1 3018 B1 & B2 reversed
2 A1 2972 36 A1 2936  
3 A1 1383 -68 A1 1451  
4 A1 1270 -67 A1 1337  
5 A1 1045 -76 A1 1121  
6 A1 952 -61 A1 1013  
7 A1 618 -85 A1 703  
8 A1 426 -70 A1 496  
9 A1 248 -46 A1 294  
10 A2 3083 59 A2 3024  
11 A2 1373 -32 A2 1405  
12 A2 883 -54 A2 937  
13 A2 265 -61 A2 326  
14 A2 145   A2   CH3 torsion
15 B1 3086 61 B1 3025 B1 & B2 reversed
16 B1 1390 -38 B1 1428 B1 & B2 reversed
17 B1 1198 -71 B1 1269 B1 & B2 reversed
18 B1 932 -54 B1 986 B1 & B2 reversed
19 B1 320 -76 B1 396 B1 & B2 reversed
20 B1 179 -83 B1 262 B1 & B2 reversed
21 B2 3083 66 B2 3017 B1 & B2 reversed
22 B2 2969 33 B2 2936 B1 & B2 reversed
23 B2 1373 -65 B2 1438 B1 & B2 reversed
24 B2 1253 -69 B2 1322 B1 & B2 reversed
25 B2 895 -63 B2 958 B1 & B2 reversed
26 B2 682 -89 B2 771 B1 & B2 reversed
27 B2 409 -56 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9704

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.