return to home page

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

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

B3LYP/CEP-121G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3038 48 A 2990  
2 A 3020 37 A 2983  
3 A 2936 23 A 2913  
4 A 1440 14 A 1426  
5 A 1428 9 A 1419  
6 A 1320 9 A 1311  
7 A 941 -14 A 955  
8 A 937 -12 A 949  
9 A 656 -38 A 694  
10 A 474 -35 A 509  
11 A 217 -23 A 240  
12 A 142 8 A 134  
13 A 95 -22 A 117  
14 B 3037 47 B 2990  
15 B 3019 36 B 2983  
16 B 2934 19 B 2915  
17 B 1443 13 B 1430  
18 B 1424 9 B 1415  
19 B 1313 10 B 1303  
20 B 944 -11 B 955  
21 B 931 -18 B 949  
22 B 655 -36 B 691  
23 B 244 -30 B 274  
24 B 149 15 B 134  
The calculated vibrational frequencies were scaled by 0.9694

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.