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

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

MP2=FULL/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3059 69 A 2990  
2 A 3043 60 A 2983  
3 A 2941 28 A 2913  
4 A 1466 40 A 1426  
5 A 1452 33 A 1419  
6 A 1358 47 A 1311  
7 A 968 13 A 955  
8 A 963 14 A 949  
9 A 630 -64 A 694  
10 A 396 -113 A 509  
11 A 189 -51 A 240  
12 A 129 -5 A 134  
13 A 74 -43 A 117  
14 B 3059 69 B 2990  
15 B 3042 59 B 2983  
16 B 2941 26 B 2915  
17 B 1469 39 B 1430  
18 B 1448 33 B 1415  
19 B 1353 50 B 1303  
20 B 966 11 B 955  
21 B 964 15 B 949  
22 B 626 -65 B 691  
23 B 217 -57 B 274  
24 B 141 7 B 134  
The calculated vibrational frequencies were scaled by 0.9501

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.