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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II.A.3. (XII.A.1.)

Listing of experimental geometry data for CH2CHCl (Ethene, chloro-)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
1.87324 0.20114 0.18164
Rotational Constants from 1966Herzberg
Calculated rotational constants for CH2CHCl (Ethene, chloro-).

Point Group Cs

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCC 1.332 1 2 1966Herzberg
rCCl 1.726 1 3 1966Herzberg
rCH 1.090 1 4 1966Herzberg on CHCl end
rCH 1.079 2 5 1966Herzberg on CH2 end
aCCCl 122.3 2 1 3 1966Herzberg
aHCC 123.8 2 1 4 1966Herzberg H on CHCl end
aHCC 119.5 1 2 6 1966Herzberg H trans to Cl
aHCC 121 1 2 5 1966Herzberg H cis to Cl
picture of Ethene, chloro-

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C=C 1
C-Cl 1
H-C 3

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 1.3320
C2 0.0000 0.0000 0.0000
Cl3 0.0000 1.4589 2.2543
H4 0.0000 -0.9058 1.9384
H5 0.0000 0.9249 -0.5557
H6 0.0000 -0.9391 -0.5313

Atom - Atom Distances (Å)

  C1 C2 Cl3 H4 H5 H6

Calculated geometries for CH2CHCl (Ethene, chloro-).
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squib reference DOI
1966Herzberg Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966  

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