National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 CFClCFCl (cis-1,2-dichloro-1,2-difluoroethylene)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1787 78 A1 1709  
2 A1 1164 -4 A1 1168  
3 A1 554 -11 A1 565  
4 A1 328 1 A1 327  
5 A1 165 -4 A1 169  
6 A2 590 239 A2 351  
7 A2 151 1 A2 150  
8 B1 349 -860 B1 1209  
9 B2 1196 238 B1 958  
10 B2 950 519 B1 431  
11 B2 423 8 B1 415  
12 B2 405 -128 B2 533  
The calculated vibrational frequencies were scaled by 0.9106

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.