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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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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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