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

Compare vibrational frequencies in CCCBDB for CH3SCH3 (Dimethyl sulfide)

HF/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3025 27 A1 2998  
2 A1 2914 -16 A1 2930  
3 A1 1459 15 A1 1444  
4 A1 1364 33 A1 1331  
5 A1 1044 71 A1 973  
6 A1 629 -66 A1 695  
7 A1 235 -47 A1 282  
8 A2 3014 62 A2 2952  
9 A2 1443 23 A2 1420  
10 A2 951 32 A2 919  
11 A2 148        
12 B1 3012 42 B1 2970  
13 B1 1451 12 B1 1439  
14 B1 979 6 B1 973  
15 B1 151 -31 B1 182  
16 B2 3025 27 B2 2998  
17 B2 2914 -16 B2 2930  
18 B2 1452 8 B2 1444  
19 B2 1340 25 B2 1315  
20 B2 914 11 B2 903  
21 B2 686 -57 B2 743  
The calculated vibrational frequencies were scaled by 0.9014

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.