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

Compare vibrational frequencies in CCCBDB for CH3SCH3 (Dimethyl sulfide)

MP2/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3071 73 A1 2998  
2 A1 2941 11 A1 2930  
3 A1 1450 6 A1 1444  
4 A1 1367 36 A1 1331  
5 A1 1028 55 A1 973  
6 A1 625 -70 A1 695  
7 A1 233 -49 A1 282  
8 A2 3059 107 A2 2952  
9 A2 1422 2 A2 1420  
10 A2 937 18 A2 919  
11 A2 119        
12 B1 3055 85 B1 2970  
13 B1 1428 -11 B1 1439  
14 B1 970 -3 B1 973  
15 B1 148 -34 B1 182  
16 B2 3071 73 B2 2998  
17 B2 2944 14 B2 2930  
18 B2 1441 -3 B2 1444  
19 B2 1342 27 B2 1315  
20 B2 898 -5 B2 903  
21 B2 678 -65 B2 743  
The calculated vibrational frequencies were scaled by 0.9663

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.