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

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

MP2/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3086 96 A 2990  
2 A 3066 83 A 2983  
3 A 2975 62 A 2913  
4 A 1499 73 A 1426  
5 A 1491 72 A 1419  
6 A 1364 53 A 1311  
7 A 963 8 A 955  
8 A 962 13 A 949  
9 A 613 -81 A 694  
10 A 398 -111 A 509  
11 A 186 -54 A 240  
12 A 131 -3 A 134  
13 A 75 -42 A 117  
14 B 3086 96 B 2990  
15 B 3065 82 B 2983  
16 B 2975 60 B 2915  
17 B 1503 73 B 1430  
18 B 1486 71 B 1415  
19 B 1356 53 B 1303  
20 B 967 12 B 955  
21 B 959 10 B 949  
22 B 610 -81 B 691  
23 B 219 -55 B 274  
24 B 144 10 B 134  
The calculated vibrational frequencies were scaled by 0.9545

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.