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

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

B3LYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3090 100 A 2990  
2 A 3076 93 A 2983  
3 A 2928 15 A 2913  
4 A 1503 77 A 1426  
5 A 1492 73 A 1419  
6 A 1373 62 A 1311  
7 A 947 -8 A 955  
8 A 944 -5 A 949  
9 A 725 31 A 694  
10 A 524 15 A 509  
11 A 217 -23 A 240  
12 A 115 -19 A 134  
13 A 73 -44 A 117  
14 B 3090 100 B 2990  
15 B 3076 93 B 2983  
16 B 2928 13 B 2915  
17 B 1504 74 B 1430  
18 B 1490 75 B 1415  
19 B 1365 62 B 1303  
20 B 948 -7 B 955  
21 B 939 -10 B 949  
22 B 731 40 B 691  
23 B 248 -26 B 274  
24 B 127 -7 B 134  
The calculated vibrational frequencies were scaled by 0.8924

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.