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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 CF2CCl2 (difluorodichloroethylene)

No experimental rotational constants available.
Calculated rotational constants for CF2CCl2 (difluorodichloroethylene).

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
rCF 1.315 1 3 1987Kuchitsu(II/15)
rCC 1.345 1 2 1987Kuchitsu(II/15)
rCCl 1.706 2 5 1987Kuchitsu(II/15)
aFCF 112.1 3 1 4 1987Kuchitsu(II/15)
aClCCl 119 5 2 6 1987Kuchitsu(II/15)
aCCCl 120.5 1 2 5 derived from source
aCCF 124 2 1 3 derived from source
picture of difluorodichloroethylene

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-F 2
C-Cl 2

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 1.0697
C2 0.0000 0.0000 -0.2443
F3 0.0000 1.1151 1.8218
F4 0.0000 -1.1151 1.8218
Cl5 0.0000 1.4699 -1.1102
Cl6 0.0000 -1.4699 -1.1102

Atom - Atom Distances (Å)

  C1 C2 F3 F4 Cl5 Cl6
C11.31401.34501.34502.62922.6292
C21.31402.34782.34781.70601.7060
F31.34502.34782.23012.95343.9088
F41.34502.34782.23013.90882.9534
Cl52.62921.70602.95343.90882.9399
Cl62.62921.70603.90882.95342.9399

Calculated geometries for CF2CCl2 (difluorodichloroethylene).
References
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squib reference DOI
1987Kuchitsu(II/15) Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987.  

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