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

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

CISD/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3051 61 A 2990  
2 A 3031 48 A 2983  
3 A 2949 36 A 2913  
4 A 1482 56 A 1426  
5 A 1476 57 A 1419  
6 A 1355 44 A 1311  
7 A 963 8 A 955  
8 A 959 10 A 949  
9 A 616 -78 A 694  
10 A 407 -102 A 509  
11 A 189 -51 A 240  
12 A 129 -5 A 134  
13 A 73 -44 A 117  
14 B 3051 61 B 2990  
15 B 3030 47 B 2983  
16 B 2946 31 B 2915  
17 B 1486 56 B 1430  
18 B 1471 56 B 1415  
19 B 1348 45 B 1303  
20 B 967 12 B 955  
21 B 956 7 B 949  
22 B 612 -79 B 691  
23 B 221 -53 B 274  
24 B 141 7 B 134  
The calculated vibrational frequencies were scaled by 0.939

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.