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

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

QCISD/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3051 61 A 2990  
2 A 3033 50 A 2983  
3 A 2939 26 A 2913  
4 A 1466 40 A 1426  
5 A 1452 33 A 1419  
6 A 1353 42 A 1311  
7 A 966 11 A 955  
8 A 962 13 A 949  
9 A 615 -79 A 694  
10 A 384 -125 A 509  
11 A 189 -51 A 240  
12 A 127 -7 A 134  
13 A 72 -45 A 117  
14 B 3051 61 B 2990  
15 B 3033 50 B 2983  
16 B 2939 24 B 2915  
17 B 1468 38 B 1430  
18 B 1448 33 B 1415  
19 B 1347 44 B 1303  
20 B 965 10 B 955  
21 B 962 13 B 949  
22 B 613 -78 B 691  
23 B 216 -58 B 274  
24 B 137 3 B 134  
The calculated vibrational frequencies were scaled by 0.9636

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.