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

Compare vibrational frequencies in CCCBDB for CH3SCH3 (Dimethyl sulfide)

B3LYP/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3072 74 A1 2998  
2 A1 2952 22 A1 2930  
3 A1 1444 0 A1 1444  
4 A1 1333 2 A1 1331  
5 A1 1022 49 A1 973  
6 A1 618 -77 A1 695  
7 A1 228 -54 A1 282  
8 A2 3059 107 A2 2952  
9 A2 1426 6 A2 1420  
10 A2 922 3 A2 919  
11 A2 148        
12 B1 3055 85 B1 2970  
13 B1 1434 -5 B1 1439  
14 B1 957 -16 B1 973  
15 B1 152 -30 B1 182  
16 B2 3071 73 B2 2998  
17 B2 2954 24 B2 2930  
18 B2 1437 -7 B2 1444  
19 B2 1307 -8 B2 1315  
20 B2 889 -14 B2 903  
21 B2 666 -77 B2 743  
The calculated vibrational frequencies were scaled by 0.9684

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.