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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

MP2/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3118 100 A1 3018 B1 & B2 reversed
2 A1 2965 29 A1 2936  
3 A1 1413 -38 A1 1451  
4 A1 1351 14 A1 1337  
5 A1 1039 -82 A1 1121  
6 A1 764 -249 A1 1013  
7 A1 566 -137 A1 703  
8 A1 319 -177 A1 496  
9 A1 203 -91 A1 294  
10 A2 3118 94 A2 3024  
11 A2 1422 17 A2 1405  
12 A2 961 24 A2 937  
13 A2 227 -99 A2 326  
14 A2 125   A2   CH3 torsion
15 B1 3120 95 B1 3025 B1 & B2 reversed
16 B1 1430 2 B1 1428 B1 & B2 reversed
17 B1 1031 -238 B1 1269 B1 & B2 reversed
18 B1 865 -121 B1 986 B1 & B2 reversed
19 B1 261 -135 B1 396 B1 & B2 reversed
20 B1 155 -107 B1 262 B1 & B2 reversed
21 B2 3117 100 B2 3017 B1 & B2 reversed
22 B2 2964 28 B2 2936 B1 & B2 reversed
23 B2 1405 -33 B2 1438 B1 & B2 reversed
24 B2 1323 1 B2 1322 B1 & B2 reversed
25 B2 955 -3 B2 958 B1 & B2 reversed
26 B2 656 -115 B2 771 B1 & B2 reversed
27 B2 317 -148 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9663

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.