National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 CH2ClCH2Cl (Ethane, 1,2-dichloro-)

PM3

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -2957 Ag 2957  
2   -1445 Ag 1445  
3   -1304 Ag 1304  
4   -1052 Ag 1052  
5   -754 Ag 754  
6   -300 Ag 300  
7   -3005 Au 3005  
8   -1123 Au 1123  
9   -773 Au 773  
10   -123 Au 123  
11   -3005 Bg 3005  
12   -1264 Bg 1264  
13   -989 Bg 989  
14   -2983 Bu 2983  
15   -1461 Bu 1461  
16   -1232 Bu 1232  
17   -728 Bu 728  
18   -222 Bu 222  
The calculated vibrational frequencies were scaled by 0.974

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.