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

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

MP2/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3081 91 A 2990  
2 A 3067 84 A 2983  
3 A 2917 4 A 2913  
4 A 1514 88 A 1426  
5 A 1503 84 A 1419  
6 A 1389 78 A 1311  
7 A 955 -0 A 955  
8 A 953 4 A 949  
9 A 755 61 A 694  
10 A 544 35 A 509  
11 A 224 -16 A 240  
12 A 131 -3 A 134  
13 A 77 -40 A 117  
14 B 3081 91 B 2990  
15 B 3066 83 B 2983  
16 B 2916 1 B 2915  
17 B 1514 84 B 1430  
18 B 1501 86 B 1415  
19 B 1379 76 B 1303  
20 B 956 1 B 955  
21 B 948 -1 B 949  
22 B 757 66 B 691  
23 B 255 -19 B 274  
24 B 135 1 B 134  
The calculated vibrational frequencies were scaled by 0.8719

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.