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

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

QCISD/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3040 50 A 2990  
2 A 3026 43 A 2983  
3 A 2938 25 A 2913  
4 A 1445 19 A 1426  
5 A 1431 12 A 1419  
6 A 1345 34 A 1311  
7 A 964 9 A 955  
8 A 958 9 A 949  
9 A 694 0 A 694  
10 A 490 -19 A 509  
11 A 225 -15 A 240  
12 A 149 15 A 134  
13 A 92 -25 A 117  
14 B 3040 50 B 2990  
15 B 3026 43 B 2983  
16 B 2936 21 B 2915  
17 B 1449 19 B 1430  
18 B 1425 10 B 1415  
19 B 1337 34 B 1303  
20 B 963 8 B 955  
21 B 956 7 B 949  
22 B 690 -1 B 691  
23 B 254 -20 B 274  
24 B 159 25 B 134  
The calculated vibrational frequencies were scaled by 0.9414

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.