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

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

MP2/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3040 50 A 2990  
2 A 3027 44 A 2983  
3 A 2934 21 A 2913  
4 A 1435 9 A 1426  
5 A 1429 10 A 1419  
6 A 1355 44 A 1311  
7 A 978 23 A 955  
8 A 967 18 A 949  
9 A 709 15 A 694  
10 A 485 -24 A 509  
11 A 234 -6 A 240  
12 A 168 34 A 134  
13 A 97 -20 A 117  
14 B 3039 49 B 2990  
15 B 3027 44 B 2983  
16 B 2933 18 B 2915  
17 B 1440 10 B 1430  
18 B 1420 5 B 1415  
19 B 1347 44 B 1303  
20 B 974 19 B 955  
21 B 969 20 B 949  
22 B 706 15 B 691  
23 B 261 -13 B 274  
24 B 183 49 B 134  
The calculated vibrational frequencies were scaled by 0.9503

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.