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

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

CISD/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3028 38 A 2990  
2 A 3014 31 A 2983  
3 A 2932 19 A 2913  
4 A 1451 25 A 1426  
5 A 1439 20 A 1419  
6 A 1358 47 A 1311  
7 A 974 19 A 955  
8 A 971 22 A 949  
9 A 709 15 A 694  
10 A 504 -5 A 509  
11 A 229 -11 A 240  
12 A 150 16 A 134  
13 A 93 -24 A 117  
14 B 3028 38 B 2990  
15 B 3013 30 B 2983  
16 B 2930 15 B 2915  
17 B 1454 24 B 1430  
18 B 1433 18 B 1415  
19 B 1351 48 B 1303  
20 B 976 21 B 955  
21 B 966 17 B 949  
22 B 704 13 B 691  
23 B 257 -17 B 274  
24 B 161 27 B 134  
The calculated vibrational frequencies were scaled by 0.9258

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.