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 CF2Cl2 (difluorodichloromethane)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.13739 0.08802 0.07451
Rotational Constants from 2000Bas/Dyu:26
Calculated rotational constants for CF2Cl2 (difluorodichloromethane).

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
rCCl 1.744 1 4 1977tak/mat:636
rCF 1.345 1 2 1977tak/mat:636
aClCCl 112.55 4 1 5 1977tak/mat:636
aFCF 106.233 2 1 3 1977tak/mat:636
aFCCl 109.46 2 1 4 1977tak/mat:636 by symmetry
picture of difluorodichloromethane

Bond descriptions

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

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.3171
F2 0.0000 1.0758 1.1243
F3 0.0000 -1.0758 1.1243
Cl4 1.4505 0.0000 -0.6512
Cl5 -1.4505 0.0000 -0.6512

Atom - Atom Distances (Å)

  C1 F2 F3 Cl4 Cl5

Calculated geometries for CF2Cl2 (difluorodichloromethane).
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squib reference DOI
2000Bas/Dyu:26 O.I. Baskakov, S.F. Dyubko, A.A. katrich, V.V. Ilyushin, E.A. Alekseev,"Millimeter-Wave Spectrum of CF2Cl2, taking into account the hyperfine structure, J. Mol. Spec. 199, 26-33, (2000) 10.1006/jmsp.1999.7981

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