return to home page

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

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

HF/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 2991 1 A 2990  
2 A 2976 -7 A 2983  
3 A 2896 -17 A 2913  
4 A 1451 25 A 1426  
5 A 1441 22 A 1419  
6 A 1355 44 A 1311  
7 A 974 19 A 955  
8 A 972 23 A 949  
9 A 697 3 A 694  
10 A 503 -6 A 509  
11 A 229 -11 A 240  
12 A 152 18 A 134  
13 A 92 -25 A 117  
14 B 2991 1 B 2990  
15 B 2974 -9 B 2983  
16 B 2895 -20 B 2915  
17 B 1455 25 B 1430  
18 B 1436 21 B 1415  
19 B 1347 44 B 1303  
20 B 978 23 B 955  
21 B 964 15 B 949  
22 B 691 -0 B 691  
23 B 257 -17 B 274  
24 B 159 25 B 134  
The calculated vibrational frequencies were scaled by 0.9026

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.