National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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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II.A.3. (XII.A.1.)

Listing of experimental geometry data for CH2CCl2 (Ethene, 1,1-dichloro-)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
0.24907 0.11379 0.07802
Rotational Constants from 1966Herzberg
Calculated rotational constants for CH2CCl2 (Ethene, 1,1-dichloro-).

Point Group C2v

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 1.324 1 2 1974sve/kov
rCCl 1.710 2 5 1974sve/kov
rCH 1.070 1 3 1974sve/kov
aClCCl 114.5 5 2 6 1974sve/kov
aHCH 120 3 1 4 1974sve/kov
aCCCl 122.75 1 2 5 1974sve/kov by symmetry
aHCC 120 2 1 3 1974sve/kov by symmetry
picture of Ethene, 1,1-dichloro-

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 2
C=C 1
C-Cl 2

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 1.7363
C2 0.0000 0.0000 0.4123
H3 0.0000 0.9266 2.2713
H4 0.0000 -0.9266 2.2713
Cl5 0.0000 1.4382 -0.5128
Cl6 0.0000 -1.4382 -0.5128

Atom - Atom Distances (Å)

  C1 C2 H3 H4 Cl5 Cl6
C11.32401.07001.07002.66962.6696
C21.32402.07722.07721.71001.7100
H31.07002.07721.85332.83073.6529
H41.07002.07721.85333.65292.8307
Cl52.66961.71002.83073.65292.8764
Cl62.66961.71003.65292.83072.8764

Calculated geometries for CH2CCl2 (Ethene, 1,1-dichloro-).
References
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squib reference DOI
1966Herzberg Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966  
1974sve/kov L.M. Sverdlov, M. A. Kovner, E. P. Krainov, "Vibrational Spectra of Polyatomic Molecules" Wiley, New York 1974  

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