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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

HF/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3066 48 A1 3018 B1 & B2 reversed
2 A1 2943 7 A1 2936  
3 A1 1440 -11 A1 1451  
4 A1 1384 47 A1 1337  
5 A1 1078 -43 A1 1121  
6 A1 658 -355 A1 1013  
7 A1 522 -181 A1 703  
8 A1 287 -209 A1 496  
9 A1 216 -78 A1 294  
10 A2 3067 43 A2 3024  
11 A2 1448 43 A2 1405  
12 A2 1009 72 A2 937  
13 A2 222 -104 A2 326  
14 A2 159   A2   CH3 torsion
15 B1 3069 44 B1 3025 B1 & B2 reversed
16 B1 1457 29 B1 1428 B1 & B2 reversed
17 B1 1069 -200 B1 1269 B1 & B2 reversed
18 B1 730 -256 B1 986 B1 & B2 reversed
19 B1 255 -141 B1 396 B1 & B2 reversed
20 B1 172 -90 B1 262 B1 & B2 reversed
21 B2 3065 48 B2 3017 B1 & B2 reversed
22 B2 2941 5 B2 2936 B1 & B2 reversed
23 B2 1431 -7 B2 1438 B1 & B2 reversed
24 B2 1364 42 B2 1322 B1 & B2 reversed
25 B2 989 31 B2 958 B1 & B2 reversed
26 B2 683 -88 B2 771 B1 & B2 reversed
27 B2 294 -171 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9004

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.