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

Compare vibrational frequencies in CCCBDB for CH3SOCH3 (Dimethyl sulfoxide)

HF/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3033 23 A' 3010  
2 A' 3028 18 A' 3010  
3 A' 2936 3 A' 2933  
4 A' 1487 68 A' 1419  
5 A' 1469 64 A' 1405  
6 A' 1376 72 A' 1304  
7 A' 1046 -56 A' 1102  
8 A' 999 -17 A' 1016  
9 A' 634 -372 A' 1006  
10 A' 573 -99 A' 672  
11 A' 275 -107 A' 382  
12 A' 215 -93 A' 308  
13 A' 157      
14 A" 3031 21 A" 3010  
15 A" 3028 18 A" 3010  
16 A" 2935 2 A" 2933  
17 A" 1474 19 A" 1455  
18 A" 1457 17 A" 1440  
19 A" 1351 32 A" 1319  
20 A" 960 7 A" 953  
21 A" 930 -3 A" 933  
22 A" 645 -50 A" 695  
23 A" 199 -134 A" 333  
24 A" 128      
The calculated vibrational frequencies were scaled by 0.9056

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.