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

Compare vibrational frequencies in CCCBDB for CH3SOCH3 (Dimethyl sulfoxide)

HF/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3049 39 A' 3010  
2 A' 3042 32 A' 3010  
3 A' 2928 -5 A' 2933  
4 A' 1467 48 A' 1419  
5 A' 1451 46 A' 1405  
6 A' 1378 74 A' 1304  
7 A' 1065 -37 A' 1102  
8 A' 1028 12 A' 1016  
9 A' 623 -383 A' 1006  
10 A' 543 -129 A' 672  
11 A' 276 -106 A' 382  
12 A' 234 -74 A' 308  
13 A' 176      
14 A" 3049 39 A" 3010  
15 A" 3040 30 A" 3010  
16 A" 2927 -6 A" 2933  
17 A" 1456 1 A" 1455  
18 A" 1440 0 A" 1440  
19 A" 1357 38 A" 1319  
20 A" 995 42 A" 953  
21 A" 955 22 A" 933  
22 A" 666 -29 A" 695  
23 A" 239 -94 A" 333  
24 A" 157      
The calculated vibrational frequencies were scaled by 0.9004

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.