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

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

PBEPBE/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3072 82 A 2990  
2 A 3053 70 A 2983  
3 A 2956 43 A 2913  
4 A 1376 -50 A 1426  
5 A 1365 -54 A 1419  
6 A 1246 -65 A 1311  
7 A 911 -44 A 955  
8 A 906 -43 A 949  
9 A 661 -33 A 694  
10 A 482 -27 A 509  
11 A 219 -21 A 240  
12 A 150 16 A 134  
13 A 97 -20 A 117  
14 B 3072 82 B 2990  
15 B 3054 71 B 2983  
16 B 2955 40 B 2915  
17 B 1380 -50 B 1430  
18 B 1359 -56 B 1415  
19 B 1238 -65 B 1303  
20 B 910 -45 B 955  
21 B 901 -48 B 949  
22 B 662 -29 B 691  
23 B 247 -27 B 274  
24 B 147 13 B 134  
The calculated vibrational frequencies were scaled by 0.9939

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.