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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

BLYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3157 139 A1 3018 B1 & B2 reversed
2 A1 2956 20 A1 2936  
3 A1 1474 23 A1 1451  
4 A1 1199 -138 A1 1337  
5 A1 839 -282 A1 1121  
6 A1 757 -256 A1 1013  
7 A1 469 -234 A1 703  
8 A1 253 -243 A1 496  
9 A1 180 -114 A1 294  
10 A2 3154 130 A2 3024  
11 A2 1476 71 A2 1405  
12 A2 734 -203 A2 937  
13 A2 174 -152 A2 326  
14 A2 13   A2   CH3 torsion
15 B1 3155 130 B1 3025 B1 & B2 reversed
16 B1 1480 52 B1 1428 B1 & B2 reversed
17 B1 946 -323 B1 1269 B1 & B2 reversed
18 B1 747 -239 B1 986 B1 & B2 reversed
19 B1 237 -159 B1 396 B1 & B2 reversed
20 B1 71 -191 B1 262 B1 & B2 reversed
21 B2 3156 139 B2 3017 B1 & B2 reversed
22 B2 2954 18 B2 2936 B1 & B2 reversed
23 B2 1471 33 B2 1438 B1 & B2 reversed
24 B2 1180 -142 B2 1322 B1 & B2 reversed
25 B2 734 -224 B2 958 B1 & B2 reversed
26 B2 451 -320 B2 771 B1 & B2 reversed
27 B2 233 -232 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9252

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.