National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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

Compare vibrational frequencies in CCCBDB for C2H5 (Ethyl radical)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 2999 -34 A' 3033  
2 A' 2915 73 A' 2842  
3 A' 2844        
4 A' 1440        
5 A' 1425 -15 A' 1440  
6 A' 1370 4 A' 1366  
7 A' 1023 -115 A' 1138  
8 A' 960        
9 A' 423 -105 A' 528  
10 A" 3092 -20 A" 3112  
11 A" 2952 -35 A" 2987  
12 A" 1446 6 A" 1440  
13 A" 1158 -17 A" 1175  
14 A" 779        
15 A" 137        
The calculated vibrational frequencies were scaled by 0.9237

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.