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

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

MP2/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3048 58 A 2990  
2 A 3034 51 A 2983  
3 A 2940 27 A 2913  
4 A 1452 26 A 1426  
5 A 1438 19 A 1419  
6 A 1354 43 A 1311  
7 A 976 21 A 955  
8 A 968 19 A 949  
9 A 707 13 A 694  
10 A 501 -8 A 509  
11 A 227 -13 A 240  
12 A 149 15 A 134  
13 A 94 -23 A 117  
14 B 3048 58 B 2990  
15 B 3033 50 B 2983  
16 B 2939 24 B 2915  
17 B 1456 26 B 1430  
18 B 1431 16 B 1415  
19 B 1347 44 B 1303  
20 B 974 19 B 955  
21 B 967 18 B 949  
22 B 703 12 B 691  
23 B 255 -19 B 274  
24 B 162 28 B 134  
The calculated vibrational frequencies were scaled by 0.943

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.