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

Compare vibrational frequencies in CCCBDB for CH3SCH3 (Dimethyl sulfide)

PBEPBE/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3085 87 A1 2998  
2 A1 2963 33 A1 2930  
3 A1 1464 20 A1 1444  
4 A1 1342 11 A1 1331  
5 A1 1030 57 A1 973  
6 A1 627 -68 A1 695  
7 A1 234 -48 A1 282  
8 A2 3066 114 A2 2952  
9 A2 1444 24 A2 1420  
10 A2 934 15 A2 919  
11 A2 164        
12 B1 3061 91 B1 2970  
13 B1 1453 14 B1 1439  
14 B1 968 -5 B1 973  
15 B1 158 -24 B1 182  
16 B2 3085 87 B2 2998  
17 B2 2965 35 B2 2930  
18 B2 1455 11 B2 1444  
19 B2 1318 3 B2 1315  
20 B2 905 2 B2 903  
21 B2 672 -71 B2 743  
The calculated vibrational frequencies were scaled by 0.9862

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.