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

Compare vibrational frequencies in CCCBDB for CH3CH2SH (ethanethiol)

HF/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 2946 -20 A' 2966  
2 A' 2918 46 A' 2872  
3 A' 2886 14 A' 2872  
4 A' 2613 33 A' 2580  
5 A' 1481 28 A' 1453  
6 A' 1474 21 A' 1453  
7 A' 1407 22 A' 1385  
8 A' 1304 -5 A' 1309  
9 A' 1094 -3 A' 1097  
10 A' 957 -21 A' 978  
11 A' 858 -12 A' 870  
12 A' 656 -4 A' 660  
13 A' 295 -37 A' 332  
14 A" 2969 3 A" 2966  
15 A" 2945 15 A" 2930  
16 A" 1473 20 A" 1453  
17 A" 1251 -18 A" 1269  
18 A" 1038 -11 A" 1049  
19 A" 770 25 A" 745  
20 A" 245        
21 A" 179        
The calculated vibrational frequencies were scaled by 0.8985

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.