National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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 CHClCHCl (Ethene, 1,2-dichloro-, (E)-)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3160 87 Ag 3073  
2 Ag 1578 0 Ag 1578  
3 Ag 1264 -10 Ag 1274  
4 Ag 731 -115 Ag 846  
5 Ag 307 -43 Ag 350  
6 Au 929 29 Au 900  
7 Au 195 -32 Au 227  
8 Bg 785 22 Bg 763  
9 Bu 3155 65 Bu 3090  
10 Bu 1193 -7 Bu 1200  
11 Bu 687 -141 Bu 828  
12 Bu 214 -36 Bu 250  
The calculated vibrational frequencies were scaled by 0.9548

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.