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

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

MP2=FULL/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3033 43 A 2990  
2 A 3019 36 A 2983  
3 A 2927 14 A 2913  
4 A 1430 4 A 1426  
5 A 1425 6 A 1419  
6 A 1351 40 A 1311  
7 A 975 20 A 955  
8 A 964 15 A 949  
9 A 708 14 A 694  
10 A 483 -26 A 509  
11 A 234 -6 A 240  
12 A 168 34 A 134  
13 A 97 -20 A 117  
14 B 3032 42 B 2990  
15 B 3019 36 B 2983  
16 B 2926 11 B 2915  
17 B 1436 6 B 1430  
18 B 1416 1 B 1415  
19 B 1343 40 B 1303  
20 B 971 16 B 955  
21 B 967 18 B 949  
22 B 705 14 B 691  
23 B 261 -13 B 274  
24 B 183 49 B 134  
The calculated vibrational frequencies were scaled by 0.9471

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.