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

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

HF/aug-cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 2985 -5 A 2990  
2 A 2968 -15 A 2983  
3 A 2896 -17 A 2913  
4 A 1455 29 A 1426  
5 A 1442 23 A 1419  
6 A 1345 34 A 1311  
7 A 965 10 A 955  
8 A 965 16 A 949  
9 A 692 -2 A 694  
10 A 501 -8 A 509  
11 A 229 -11 A 240  
12 A 152 18 A 134  
13 A 93 -24 A 117  
14 B 2984 -6 B 2990  
15 B 2967 -16 B 2983  
16 B 2895 -20 B 2915  
17 B 1458 28 B 1430  
18 B 1438 23 B 1415  
19 B 1338 35 B 1303  
20 B 969 14 B 955  
21 B 956 7 B 949  
22 B 686 -5 B 691  
23 B 257 -17 B 274  
24 B 159 25 B 134  
The calculated vibrational frequencies were scaled by 0.9104

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.