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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

HF/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3081 63 A1 3018 B1 & B2 reversed
2 A1 2917 -19 A1 2936  
3 A1 1454 3 A1 1451  
4 A1 1367 30 A1 1337  
5 A1 1013 -108 A1 1121  
6 A1 714 -299 A1 1013  
7 A1 349 -354 A1 703  
8 A1 251 -245 A1 496  
9 A1 117 -177 A1 294  
10 A2 3076 52 A2 3024  
11 A2 1456 51 A2 1405  
12 A2 939 2 A2 937  
13 A2 157 -169 A2 326  
14 A2 102   A2   CH3 torsion
15 B1 3076 51 B1 3025 B1 & B2 reversed
16 B1 1459 31 B1 1428 B1 & B2 reversed
17 B1 971 -298 B1 1269 B1 & B2 reversed
18 B1 419 -567 B1 986 B1 & B2 reversed
19 B1 191 -205 B1 396 B1 & B2 reversed
20 B1 116 -146 B1 262 B1 & B2 reversed
21 B2 3080 63 B2 3017 B1 & B2 reversed
22 B2 2917 -19 B2 2936 B1 & B2 reversed
23 B2 1450 12 B2 1438 B1 & B2 reversed
24 B2 1346 24 B2 1322 B1 & B2 reversed
25 B2 919 -39 B2 958 B1 & B2 reversed
26 B2 771 -0 B2 771 B1 & B2 reversed
27 B2 164 -301 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.8165

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.