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

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

MP2/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3058 68 A 2990  
2 A 3044 61 A 2983  
3 A 2939 26 A 2913  
4 A 1405 -21 A 1426  
5 A 1393 -26 A 1419  
6 A 1285 -26 A 1311  
7 A 935 -20 A 955  
8 A 927 -22 A 949  
9 A 694 -0 A 694  
10 A 493 -16 A 509  
11 A 226 -14 A 240  
12 A 151 17 A 134  
13 A 94 -23 A 117  
14 B 3058 68 B 2990  
15 B 3044 61 B 2983  
16 B 2938 23 B 2915  
17 B 1409 -21 B 1430  
18 B 1387 -28 B 1415  
19 B 1276 -27 B 1303  
20 B 932 -23 B 955  
21 B 927 -22 B 949  
22 B 692 1 B 691  
23 B 255 -19 B 274  
24 B 162 28 B 134  
The calculated vibrational frequencies were scaled by 0.9525

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.