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

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

HF/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3041 51 A 2990  
2 A 3020 37 A 2983  
3 A 2937 24 A 2913  
4 A 1484 58 A 1426  
5 A 1481 62 A 1419  
6 A 1361 50 A 1311  
7 A 980 25 A 955  
8 A 970 21 A 949  
9 A 619 -75 A 694  
10 A 418 -91 A 509  
11 A 194 -46 A 240  
12 A 129 -5 A 134  
13 A 69 -48 A 117  
14 B 3040 50 B 2990  
15 B 3019 36 B 2983  
16 B 2936 21 B 2915  
17 B 1488 58 B 1430  
18 B 1477 62 B 1415  
19 B 1354 51 B 1303  
20 B 982 27 B 955  
21 B 967 18 B 949  
22 B 614 -77 B 691  
23 B 222 -52 B 274  
24 B 138 4 B 134  
The calculated vibrational frequencies were scaled by 0.9056

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.