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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

MP2/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3109 91 A1 3018 B1 & B2 reversed
2 A1 2929 -7 A1 2936  
3 A1 1464 13 A1 1451  
4 A1 1311 -26 A1 1337  
5 A1 931 -190 A1 1121  
6 A1 591 -422 A1 1013  
7 A1 450 -253 A1 703  
8 A1 255 -241 A1 496  
9 A1 185 -109 A1 294  
10 A2 3106 82 A2 3024  
11 A2 1468 63 A2 1405  
12 A2 857 -80 A2 937  
13 A2 184 -142 A2 326  
14 A2 72   A2   CH3 torsion
15 B1 3107 82 B1 3025 B1 & B2 reversed
16 B1 1473 45 B1 1428 B1 & B2 reversed
17 B1 910 -359 B1 1269 B1 & B2 reversed
18 B1 543 -443 B1 986 B1 & B2 reversed
19 B1 248 -148 B1 396 B1 & B2 reversed
20 B1 110 -152 B1 262 B1 & B2 reversed
21 B2 3108 91 B2 3017 B1 & B2 reversed
22 B2 2929 -7 B2 2936 B1 & B2 reversed
23 B2 1461 23 B2 1438 B1 & B2 reversed
24 B2 1294 -28 B2 1322 B1 & B2 reversed
25 B2 852 -106 B2 958 B1 & B2 reversed
26 B2 613 -158 B2 771 B1 & B2 reversed
27 B2 232 -233 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.8719

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.