return to home page

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

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

BLYP/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3060 70 A 2990  
2 A 3042 59 A 2983  
3 A 2962 49 A 2913  
4 A 1456 30 A 1426  
5 A 1443 24 A 1419  
6 A 1325 14 A 1311  
7 A 949 -6 A 955  
8 A 944 -5 A 949  
9 A 631 -63 A 694  
10 A 449 -60 A 509  
11 A 214 -26 A 240  
12 A 135 1 A 134  
13 A 97 -20 A 117  
14 B 3060 70 B 2990  
15 B 3042 59 B 2983  
16 B 2960 45 B 2915  
17 B 1460 30 B 1430  
18 B 1438 23 B 1415  
19 B 1318 15 B 1303  
20 B 949 -6 B 955  
21 B 940 -9 B 949  
22 B 631 -60 B 691  
23 B 243 -31 B 274  
24 B 145 11 B 134  
The calculated vibrational frequencies were scaled by 0.9919

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.