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

Listing of experimental geometry data for CHClCHCl (Ethene, 1,2-dichloro-, (Z)-)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
0.38421 0.08490 0.06947
Rotational Constants from 1966Herzberg
Calculated rotational constants for CHClCHCl (Ethene, 1,2-dichloro-, (Z)-).

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
rCH 1.101 1 3 1992Kuchitsu(II/21)
rCC 1.317 1 2 1992Kuchitsu(II/21)
rCCl 1.717 1 5 1992Kuchitsu(II/21)
aHCC 123.18 1 2 4 1992Kuchitsu(II/21)
aCCCl 124.22 1 2 6 1992Kuchitsu(II/21)
aHCCl 112.55 3 1 5 1992Kuchitsu(II/21)
picture of Ethene, 1,2-dichloro-, (Z)-

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 0.6587 0.9674
C2 0.0000 -0.6587 0.9674
H3 0.0000 1.2610 1.8886
H4 0.0000 -1.2610 1.8886
Cl5 0.0000 1.6244 -0.4525
Cl6 0.0000 -1.6244 -0.4525

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.31731.10072.12931.71722.6886
C21.31732.12931.10072.68861.7172
H31.10072.12932.52212.36923.7157
H42.12931.10072.52213.71572.3692
Cl51.71722.68862.36923.71573.2487
Cl62.68861.71723.71572.36923.2487

Calculated geometries for CHClCHCl (Ethene, 1,2-dichloro-, (Z)-).


References
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squib reference DOI
1966Herzberg Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966  
1992Kuchitsu(II/21) Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 21: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1992.  

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