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

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

HF/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3045 55 A 2990  
2 A 3026 43 A 2983  
3 A 2923 10 A 2913  
4 A 1467 41 A 1426  
5 A 1457 38 A 1419  
6 A 1366 55 A 1311  
7 A 993 38 A 955  
8 A 989 40 A 949  
9 A 632 -62 A 694  
10 A 417 -92 A 509  
11 A 202 -38 A 240  
12 A 141 7 A 134  
13 A 66 -51 A 117  
14 B 3045 55 B 2990  
15 B 3025 42 B 2983  
16 B 2922 7 B 2915  
17 B 1469 39 B 1430  
18 B 1455 40 B 1415  
19 B 1360 57 B 1303  
20 B 992 37 B 955  
21 B 987 38 B 949  
22 B 628 -63 B 691  
23 B 221 -53 B 274  
24 B 146 12 B 134  
The calculated vibrational frequencies were scaled by 0.9004

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.