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 CH3CH2OH (Ethanol)

DREIDING

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3653 A' 3653 matrix
2   -2984 A' 2984  
3   -2939 A' 2939  
4   -2900 A' 2900  
5   -1490 A' 1490  
6   -1464 A' 1464  
7   -1412 A' 1412  
8   -1371 A' 1371  
9   -1256 A' 1256  
10   -1091 A' 1091  
11   -1028 A' 1028  
12   -888 A' 888  
13   -417 A' 417  
14   -2991 A" 2991  
15   -2910 A" 2910  
16   -1446 A" 1446  
17   -1275 A" 1275  
18   -1161 A" 1161  
19   -812 A" 812  
20     A"   Internal rotation
21     A"   Internal rotation
The calculated vibrational frequencies were scaled by 0.936

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.