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

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

HF/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3037 47 A 2990  
2 A 3020 37 A 2983  
3 A 2926 13 A 2913  
4 A 1473 47 A 1426  
5 A 1464 45 A 1419  
6 A 1367 56 A 1311  
7 A 987 32 A 955  
8 A 984 35 A 949  
9 A 641 -53 A 694  
10 A 424 -85 A 509  
11 A 199 -41 A 240  
12 A 130 -4 A 134  
13 A 70 -47 A 117  
14 B 3036 46 B 2990  
15 B 3019 36 B 2983  
16 B 2926 11 B 2915  
17 B 1476 46 B 1430  
18 B 1461 46 B 1415  
19 B 1361 58 B 1303  
20 B 988 33 B 955  
21 B 980 31 B 949  
22 B 636 -55 B 691  
23 B 224 -50 B 274  
24 B 137 3 B 134  
The calculated vibrational frequencies were scaled by 0.9029

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.