National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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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 2967 1 A' 2966  
2 A' 2918 46 A' 2872  
3 A 2934 62 A' 2872  
4 A' 2614 34 A' 2580  
5 A 2880 1427 A' 1453  
6 A' 1474 21 A' 1453  
7 A 1476 91 A' 1385  
8 A' 1304 -5 A' 1309  
9 A 1461 364 A' 1097  
10 A' 958 -20 A' 978  
11 A 1308 438 A' 870  
12 A' 656 -4 A' 660  
13 A 1112 780 A' 332  
14 A" 2969 3 A" 2966  
15 A 952 -1978 A" 2930  
16 A" 1473 20 A" 1453  
17 A 717 -552 A" 1269  
18 A" 1038 -11 A" 1049  
19 A 317 -428 A" 745  
20 A" 244        
21 A 206        
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.