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

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

B1B95/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3078 88 A 2990  
2 A 3057 74 A 2983  
3 A 2964 51 A 2913  
4 A 1461 35 A 1426  
5 A 1460 41 A 1419  
6 A 1336 25 A 1311  
7 A 955 0 A 955  
8 A 953 4 A 949  
9 A 628 -66 A 694  
10 A 418 -91 A 509  
11 A 189 -51 A 240  
12 A 163 29 A 134  
13 A 95 -22 A 117  
14 B 3078 88 B 2990  
15 B 3057 74 B 2983  
16 B 2963 48 B 2915  
17 B 1465 35 B 1430  
18 B 1451 36 B 1415  
19 B 1324 21 B 1303  
20 B 960 5 B 955  
21 B 948 -1 B 949  
22 B 626 -65 B 691  
23 B 224 -50 B 274  
24 B 148 14 B 134  
The calculated vibrational frequencies were scaled by 0.9567

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.