return to home page

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

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

MP4/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3035 45 A 2990  
2 A 3020 37 A 2983  
3 A 2933 20 A 2913  
4 A 1453 27 A 1426  
5 A 1440 21 A 1419  
6 A 1354 43 A 1311  
7 A 973 18 A 955  
8 A 966 17 A 949  
9 A 697 3 A 694  
10 A 490 -19 A 509  
11 A 226 -14 A 240  
12 A 149 15 A 134  
13 A 95 -22 A 117  
14 B 3034 44 B 2990  
15 B 3020 37 B 2983  
16 B 2931 16 B 2915  
17 B 1457 27 B 1430  
18 B 1433 18 B 1415  
19 B 1347 44 B 1303  
20 B 972 17 B 955  
21 B 965 16 B 949  
22 B 693 2 B 691  
23 B 255 -19 B 274  
24 B 161 27 B 134  
The calculated vibrational frequencies were scaled by 0.9548

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.