return to home page

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

Compare vibrational frequencies in CCCBDB for CH3SSCH3 (Disulfide, dimethyl)

CCD/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3047 57 A 2990  
2 A 3029 46 A 2983  
3 A 2937 24 A 2913  
4 A 1464 38 A 1426  
5 A 1450 31 A 1419  
6 A 1358 47 A 1311  
7 A 967 12 A 955  
8 A 963 14 A 949  
9 A 629 -65 A 694  
10 A 388 -121 A 509  
11 A 190 -50 A 240  
12 A 129 -5 A 134  
13 A 72 -45 A 117  
14 B 3047 57 B 2990  
15 B 3029 46 B 2983  
16 B 2936 21 B 2915  
17 B 1466 36 B 1430  
18 B 1446 31 B 1415  
19 B 1352 49 B 1303  
20 B 966 11 B 955  
21 B 963 14 B 949  
22 B 626 -65 B 691  
23 B 218 -56 B 274  
24 B 139 5 B 134  
The calculated vibrational frequencies were scaled by 0.9595

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.