National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 CH2CH2OH (2-hydroxy ethyl radical)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3268 -358 A' 3626  
2 A 3192        
3 A 3079 237 A' 2843  
4 A 2832        
5 A 2747        
6 A 1508 152 A' 1355  
7 A 1431 258 A' 1173  
8 A 1404 364 A' 1040  
9 A 1247        
10 A 1160        
11 A 1054        
12 A 993 -1998 A" 2991  
13 A 919 -2003 A" 2922  
14 A 813        
15 A 433        
16 A 379        
17 A 279        
18 A 146        
The calculated vibrational frequencies were scaled by 0.9945

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.