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

Compare vibrational frequencies in CCCBDB for CH3SOCH3 (Dimethyl sulfoxide)

HF/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3074 64 A' 3010  
2 A' 3066 56 A' 3010  
3 A' 2911 -22 A' 2933  
4 A' 1476 57 A' 1419  
5 A' 1472 67 A' 1405  
6 A' 1382 78 A' 1304  
7 A' 1016 -86 A' 1102  
8 A' 964 -52 A' 1016  
9 A' 728 -278 A' 1006  
10 A' 430 -242 A' 672  
11 A' 274 -108 A' 382  
12 A' 202 -106 A' 308  
13 A' 135      
14 A" 3073 63 A" 3010  
15 A" 3066 56 A" 3010  
16 A" 2912 -21 A" 2933  
17 A" 1473 18 A" 1455  
18 A" 1468 28 A" 1440  
19 A" 1360 41 A" 1319  
20 A" 939 -14 A" 953  
21 A" 913 -20 A" 933  
22 A" 779 84 A" 695  
23 A" 183 -150 A" 333  
24 A" 123      
The calculated vibrational frequencies were scaled by 0.8165

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.