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

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

HF/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3043 53 A 2990  
2 A 3027 44 A 2983  
3 A 2923 10 A 2913  
4 A 1463 37 A 1426  
5 A 1454 35 A 1419  
6 A 1364 53 A 1311  
7 A 990 35 A 955  
8 A 986 37 A 949  
9 A 635 -59 A 694  
10 A 405 -104 A 509  
11 A 200 -40 A 240  
12 A 133 -1 A 134  
13 A 65 -52 A 117  
14 B 3043 53 B 2990  
15 B 3026 43 B 2983  
16 B 2922 7 B 2915  
17 B 1466 36 B 1430  
18 B 1452 37 B 1415  
19 B 1358 55 B 1303  
20 B 989 34 B 955  
21 B 984 35 B 949  
22 B 631 -60 B 691  
23 B 219 -55 B 274  
24 B 139 5 B 134  
The calculated vibrational frequencies were scaled by 0.8999

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.