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

Compare vibrational frequencies in CCCBDB for CH3SOCH3 (Dimethyl sulfoxide)

HF/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3048 38 A' 3010  
2 A' 3042 32 A' 3010  
3 A' 2928 -5 A' 2933  
4 A' 1466 47 A' 1419  
5 A' 1449 44 A' 1405  
6 A' 1384 80 A' 1304  
7 A' 1067 -35 A' 1102  
8 A' 1030 14 A' 1016  
9 A' 637 -369 A' 1006  
10 A' 561 -111 A' 672  
11 A' 277 -105 A' 382  
12 A' 235 -73 A' 308  
13 A' 174      
14 A" 3048 38 A" 3010  
15 A" 3040 30 A" 3010  
16 A" 2927 -6 A" 2933  
17 A" 1455 -0 A" 1455  
18 A" 1439 -1 A" 1440  
19 A" 1363 44 A" 1319  
20 A" 996 43 A" 953  
21 A" 957 24 A" 933  
22 A" 684 -11 A" 695  
23 A" 239 -94 A" 333  
24 A" 150      
The calculated vibrational frequencies were scaled by 0.8999

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.