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

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

LSDA/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3080 90 A 2990  
2 A 3053 70 A 2983  
3 A 2957 44 A 2913  
4 A 1441 15 A 1426  
5 A 1439 20 A 1419  
6 A 1319 8 A 1311  
7 A 947 -8 A 955  
8 A 946 -3 A 949  
9 A 649 -45 A 694  
10 A 432 -77 A 509  
11 A 191 -49 A 240  
12 A 158 24 A 134  
13 A 91 -26 A 117  
14 B 3082 92 B 2990  
15 B 3057 74 B 2983  
16 B 2959 44 B 2915  
17 B 1447 17 B 1430  
18 B 1428 13 B 1415  
19 B 1308 5 B 1303  
20 B 954 -1 B 955  
21 B 944 -5 B 949  
22 B 649 -42 B 691  
23 B 229 -45 B 274  
24 B 151 17 B 134  
The calculated vibrational frequencies were scaled by 0.9836

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.