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

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

HF/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 2991 1 A 2990  
2 A 2975 -8 A 2983  
3 A 2902 -11 A 2913  
4 A 1458 32 A 1426  
5 A 1452 33 A 1419  
6 A 1363 52 A 1311  
7 A 978 23 A 955  
8 A 975 26 A 949  
9 A 691 -3 A 694  
10 A 489 -20 A 509  
11 A 229 -11 A 240  
12 A 158 24 A 134  
13 A 90 -27 A 117  
14 B 2990 -0 B 2990  
15 B 2973 -10 B 2983  
16 B 2900 -15 B 2915  
17 B 1462 32 B 1430  
18 B 1447 32 B 1415  
19 B 1356 53 B 1303  
20 B 981 26 B 955  
21 B 969 20 B 949  
22 B 685 -6 B 691  
23 B 255 -19 B 274  
24 B 166 32 B 134  
The calculated vibrational frequencies were scaled by 0.9044

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.