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

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

HF/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3044 54 A 2990  
2 A 3032 49 A 2983  
3 A 2925 12 A 2913  
4 A 1449 23 A 1426  
5 A 1439 20 A 1419  
6 A 1354 43 A 1311  
7 A 978 23 A 955  
8 A 974 25 A 949  
9 A 646 -48 A 694  
10 A 442 -67 A 509  
11 A 201 -39 A 240  
12 A 135 1 A 134  
13 A 67 -50 A 117  
14 B 3043 53 B 2990  
15 B 3030 47 B 2983  
16 B 2924 9 B 2915  
17 B 1451 21 B 1430  
18 B 1437 22 B 1415  
19 B 1348 45 B 1303  
20 B 978 23 B 955  
21 B 970 21 B 949  
22 B 640 -51 B 691  
23 B 221 -53 B 274  
24 B 141 7 B 134  
The calculated vibrational frequencies were scaled by 0.9014

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.