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

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

QCISD/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3077 87 A 2990  
2 A 3055 72 A 2983  
3 A 2970 57 A 2913  
4 A 1498 72 A 1426  
5 A 1491 72 A 1419  
6 A 1357 46 A 1311  
7 A 961 6 A 955  
8 A 959 10 A 949  
9 A 599 -95 A 694  
10 A 388 -121 A 509  
11 A 185 -55 A 240  
12 A 128 -6 A 134  
13 A 73 -44 A 117  
14 B 3077 87 B 2990  
15 B 3055 72 B 2983  
16 B 2969 54 B 2915  
17 B 1501 71 B 1430  
18 B 1486 71 B 1415  
19 B 1350 47 B 1303  
20 B 965 10 B 955  
21 B 956 7 B 949  
22 B 597 -94 B 691  
23 B 217 -57 B 274  
24 B 139 5 B 134  
The calculated vibrational frequencies were scaled by 0.9692

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.