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

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

PBEPBE/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3101 111 A 2990  
2 A 3081 98 A 2983  
3 A 2975 62 A 2913  
4 A 1451 25 A 1426  
5 A 1439 20 A 1419  
6 A 1326 15 A 1311  
7 A 955 0 A 955  
8 A 952 3 A 949  
9 A 626 -68 A 694  
10 A 414 -95 A 509  
11 A 192 -48 A 240  
12 A 127 -7 A 134  
13 A 79 -38 A 117  
14 B 3101 111 B 2990  
15 B 3081 98 B 2983  
16 B 2974 59 B 2915  
17 B 1455 25 B 1430  
18 B 1433 18 B 1415  
19 B 1320 17 B 1303  
20 B 953 -2 B 955  
21 B 950 1 B 949  
22 B 627 -64 B 691  
23 B 216 -58 B 274  
24 B 128 -6 B 134  
The calculated vibrational frequencies were scaled by 0.9862

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.