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 CH2CCl2 (Ethene, 1,1-dichloro-)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3068 33 A1 3035  
2 A1 1604 -23 A1 1627  
3 A1 1434 34 A1 1400  
4 A1 502 -101 A1 603  
5 A1 250 -49 A1 299  
6 A2 695 9 A2 686  
7 B1 942 67 B1 875  
8 B1 420 -40 B1 460  
9 B2 3158 28 B2 3130  
10 B2 1106 11 B2 1095  
11 B2 691 -109 B2 800  
12 B2 352 -20 B2 372  
The calculated vibrational frequencies were scaled by 0.9545

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.