return to home page

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

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

CID/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3036 46 A 2990  
2 A 3020 37 A 2983  
3 A 2930 17 A 2913  
4 A 1457 31 A 1426  
5 A 1445 26 A 1419  
6 A 1356 45 A 1311  
7 A 970 15 A 955  
8 A 967 18 A 949  
9 A 639 -55 A 694  
10 A 409 -100 A 509  
11 A 193 -47 A 240  
12 A 129 -5 A 134  
13 A 72 -45 A 117  
14 B 3036 46 B 2990  
15 B 3019 36 B 2983  
16 B 2926 11 B 2915  
17 B 1460 30 B 1430  
18 B 1441 26 B 1415  
19 B 1351 48 B 1303  
20 B 970 15 B 955  
21 B 965 16 B 949  
22 B 635 -56 B 691  
23 B 221 -53 B 274  
24 B 139 5 B 134  
The calculated vibrational frequencies were scaled by 0.9352

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.