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

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

MP2=FULL/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3046 56 A 2990  
2 A 3032 49 A 2983  
3 A 2939 26 A 2913  
4 A 1451 25 A 1426  
5 A 1438 19 A 1419  
6 A 1354 43 A 1311  
7 A 975 20 A 955  
8 A 967 18 A 949  
9 A 708 14 A 694  
10 A 500 -9 A 509  
11 A 228 -12 A 240  
12 A 150 16 A 134  
13 A 94 -23 A 117  
14 B 3046 56 B 2990  
15 B 3032 49 B 2983  
16 B 2937 22 B 2915  
17 B 1455 25 B 1430  
18 B 1431 16 B 1415  
19 B 1347 44 B 1303  
20 B 973 18 B 955  
21 B 966 17 B 949  
22 B 703 12 B 691  
23 B 256 -18 B 274  
24 B 163 29 B 134  
The calculated vibrational frequencies were scaled by 0.9422

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.