return to home page

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

Compare vibrational frequencies in CCCBDB for CH3SOCH3 (Dimethyl sulfoxide)

HF/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3038 28 A' 3010  
2 A' 3030 20 A' 3010  
3 A' 2927 -6 A' 2933  
4 A' 1472 53 A' 1419  
5 A' 1459 54 A' 1405  
6 A' 1380 76 A' 1304  
7 A' 1060 -42 A' 1102  
8 A' 1016 0 A' 1016  
9 A' 644 -362 A' 1006  
10 A' 574 -98 A' 672  
11 A' 270 -112 A' 382  
12 A' 222 -86 A' 308  
13 A' 166      
14 A" 3038 28 A" 3010  
15 A" 3029 19 A" 3010  
16 A" 2926 -7 A" 2933  
17 A" 1460 5 A" 1455  
18 A" 1448 8 A" 1440  
19 A" 1357 38 A" 1319  
20 A" 981 28 A" 953  
21 A" 947 14 A" 933  
22 A" 678 -17 A" 695  
23 A" 213 -120 A" 333  
24 A" 142      
The calculated vibrational frequencies were scaled by 0.9029

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.