return to home page

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

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

HF/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3055 65 A 2990  
2 A 3047 64 A 2983  
3 A 2899 -14 A 2913  
4 A 1498 72 A 1426  
5 A 1490 71 A 1419  
6 A 1393 82 A 1311  
7 A 960 5 A 955  
8 A 954 5 A 949  
9 A 767 73 A 694  
10 A 556 47 A 509  
11 A 226 -14 A 240  
12 A 127 -7 A 134  
13 A 72 -45 A 117  
14 B 3055 65 B 2990  
15 B 3047 64 B 2983  
16 B 2899 -16 B 2915  
17 B 1499 69 B 1430  
18 B 1488 73 B 1415  
19 B 1384 81 B 1303  
20 B 959 4 B 955  
21 B 949 -0 B 949  
22 B 767 76 B 691  
23 B 254 -20 B 274  
24 B 131 -3 B 134  
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.