return to home page

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 3034 44 A 2990  
2 A 3019 36 A 2983  
3 A 2936 23 A 2913  
4 A 1454 28 A 1426  
5 A 1441 22 A 1419  
6 A 1358 47 A 1311  
7 A 976 21 A 955  
8 A 970 21 A 949  
9 A 702 8 A 694  
10 A 495 -14 A 509  
11 A 228 -12 A 240  
12 A 149 15 A 134  
13 A 93 -24 A 117  
14 B 3033 43 B 2990  
15 B 3019 36 B 2983  
16 B 2935 20 B 2915  
17 B 1457 27 B 1430  
18 B 1435 20 B 1415  
19 B 1351 48 B 1303  
20 B 976 21 B 955  
21 B 967 18 B 949  
22 B 698 7 B 691  
23 B 257 -17 B 274  
24 B 160 26 B 134  
The calculated vibrational frequencies were scaled by 0.9523

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.