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

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

CCD/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3098 108 A 2990  
2 A 3076 93 A 2983  
3 A 2991 78 A 2913  
4 A 1508 82 A 1426  
5 A 1501 82 A 1419  
6 A 1373 62 A 1311  
7 A 970 15 A 955  
8 A 968 19 A 949  
9 A 617 -77 A 694  
10 A 395 -114 A 509  
11 A 188 -52 A 240  
12 A 132 -2 A 134  
13 A 74 -43 A 117  
14 B 3098 108 B 2990  
15 B 3076 93 B 2983  
16 B 2991 76 B 2915  
17 B 1511 81 B 1430  
18 B 1496 81 B 1415  
19 B 1366 63 B 1303  
20 B 974 19 B 955  
21 B 966 17 B 949  
22 B 614 -77 B 691  
23 B 221 -53 B 274  
24 B 143 9 B 134  
The calculated vibrational frequencies were scaled by 0.9723

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.