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 CH3CH2Cl (Ethyl chloride)

HF/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3067 100 A' 2967  
2 A' 2954 8 A' 2946  
3 A' 2921 40 A' 2881  
4 A' 1485 22 A' 1463  
5 A' 1453 5 A' 1448  
6 A' 1405 20 A' 1385  
7 A' 1282 -7 A' 1289  
8 A' 1041 -40 A' 1081  
9 A' 962 -12 A' 974  
10 A' 703 26 A' 677  
11 A' 296 -40 A' 336  
12 A" 3077 63 A" 3014  
13 A" 3056 70 A" 2986  
14 A" 1477 29 A" 1448  
15 A" 1213 -38 A" 1251  
16 A" 1029 55 A" 974  
17 A" 742 -44 A" 786  
18 A" 203 -48 A" 251  
The calculated vibrational frequencies were scaled by 0.8165

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.