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

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

B3PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3088 98 A 2990  
2 A 3074 91 A 2983  
3 A 2924 11 A 2913  
4 A 1492 66 A 1426  
5 A 1481 62 A 1419  
6 A 1365 54 A 1311  
7 A 946 -9 A 955  
8 A 943 -6 A 949  
9 A 733 39 A 694  
10 A 530 21 A 509  
11 A 218 -22 A 240  
12 A 117 -17 A 134  
13 A 77 -40 A 117  
14 B 3088 98 B 2990  
15 B 3073 90 B 2983  
16 B 2924 9 B 2915  
17 B 1493 63 B 1430  
18 B 1478 63 B 1415  
19 B 1356 53 B 1303  
20 B 946 -9 B 955  
21 B 937 -12 B 949  
22 B 739 48 B 691  
23 B 248 -26 B 274  
24 B 128 -6 B 134  
The calculated vibrational frequencies were scaled by 0.885

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.