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

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

B3PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3084 94 A 2990  
2 A 3061 78 A 2983  
3 A 2967 54 A 2913  
4 A 1466 40 A 1426  
5 A 1461 42 A 1419  
6 A 1335 24 A 1311  
7 A 959 4 A 955  
8 A 952 3 A 949  
9 A 623 -71 A 694  
10 A 416 -93 A 509  
11 A 188 -52 A 240  
12 A 111 -23 A 134  
13 A 72 -45 A 117  
14 B 3083 93 B 2990  
15 B 3060 77 B 2983  
16 B 2966 51 B 2915  
17 B 1471 41 B 1430  
18 B 1456 41 B 1415  
19 B 1329 26 B 1303  
20 B 962 7 B 955  
21 B 949 0 B 949  
22 B 621 -70 B 691  
23 B 216 -58 B 274  
24 B 128 -6 B 134  
The calculated vibrational frequencies were scaled by 0.9612

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.