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

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

B3LYP/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3089 99 A 2990  
2 A 3066 83 A 2983  
3 A 2977 64 A 2913  
4 A 1479 53 A 1426  
5 A 1473 54 A 1419  
6 A 1338 27 A 1311  
7 A 958 3 A 955  
8 A 951 2 A 949  
9 A 606 -88 A 694  
10 A 406 -103 A 509  
11 A 185 -55 A 240  
12 A 108 -26 A 134  
13 A 70 -47 A 117  
14 B 3089 99 B 2990  
15 B 3065 82 B 2983  
16 B 2977 62 B 2915  
17 B 1484 54 B 1430  
18 B 1468 53 B 1415  
19 B 1332 29 B 1303  
20 B 961 6 B 955  
21 B 948 -1 B 949  
22 B 605 -86 B 691  
23 B 214 -60 B 274  
24 B 125 -9 B 134  
The calculated vibrational frequencies were scaled by 0.9649

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.