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

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

QCISD/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3022 32 A 2990  
2 A 3009 26 A 2983  
3 A 2929 16 A 2913  
4 A 1419 -7 A 1426  
5 A 1411 -8 A 1419  
6 A 1347 36 A 1311  
7 A 969 14 A 955  
8 A 957 8 A 949  
9 A 703 9 A 694  
10 A 478 -31 A 509  
11 A 234 -6 A 240  
12 A 170 36 A 134  
13 A 96 -21 A 117  
14 B 3021 31 B 2990  
15 B 3009 26 B 2983  
16 B 2927 12 B 2915  
17 B 1422 -8 B 1430  
18 B 1403 -12 B 1415  
19 B 1339 36 B 1303  
20 B 963 8 B 955  
21 B 961 12 B 949  
22 B 700 9 B 691  
23 B 262 -12 B 274  
24 B 182 48 B 134  
The calculated vibrational frequencies were scaled by 0.9541

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.