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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

MP2/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3101 83 A1 3018 B1 & B2 reversed
2 A1 2953 17 A1 2936  
3 A1 1427 -24 A1 1451  
4 A1 1371 34 A1 1337  
5 A1 1057 -64 A1 1121  
6 A1 822 -191 A1 1013  
7 A1 572 -131 A1 703  
8 A1 345 -151 A1 496  
9 A1 217 -77 A1 294  
10 A2 3103 79 A2 3024  
11 A2 1436 31 A2 1405  
12 A2 986 49 A2 937  
13 A2 241 -85 A2 326  
14 A2 147   A2   CH3 torsion
15 B1 3106 81 B1 3025 B1 & B2 reversed
16 B1 1444 16 B1 1428 B1 & B2 reversed
17 B1 1072 -197 B1 1269 B1 & B2 reversed
18 B1 923 -63 B1 986 B1 & B2 reversed
19 B1 275 -121 B1 396 B1 & B2 reversed
20 B1 180 -82 B1 262 B1 & B2 reversed
21 B2 3100 83 B2 3017 B1 & B2 reversed
22 B2 2952 16 B2 2936 B1 & B2 reversed
23 B2 1418 -20 B2 1438 B1 & B2 reversed
24 B2 1347 25 B2 1322 B1 & B2 reversed
25 B2 976 18 B2 958 B1 & B2 reversed
26 B2 665 -106 B2 771 B1 & B2 reversed
27 B2 335 -130 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9631

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.