National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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 CH2CF2 (Ethene, 1,1-difluoro-)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.36669 0.34731 0.17837
Rotational Constants from 1949Rob/Edg:742
Calculated rotational constants for CH2CF2 (Ethene, 1,1-difluoro-).

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 1.315 1 2 1974sve/kov
rCF 1.323 2 5 1974sve/kov
rCH 1.078 1 3 1974sve/kov
aFCF 109.1 5 2 6 1974sve/kov
aHCH 121.8 3 1 4 1974sve/kov
aCCF 125.5 1 2 5 1974sve/kov by symmetry
aHCC 119.1 2 1 3 1974sve/kov by symmetry
picture of Ethene, 1,1-difluoro-

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-F 2

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 1.3851
C2 0.0000 0.0000 0.0701
H3 0.0000 0.9419 1.9094
H4 0.0000 -0.9419 1.9094
F5 0.0000 1.0777 -0.6972
F6 0.0000 -1.0777 -0.6972

Atom - Atom Distances (Å)

  C1 C2 H3 H4 F5 F6

Calculated geometries for CH2CF2 (Ethene, 1,1-difluoro-).
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squib reference DOI
1949Rob/Edg:742 Roberts, A.; Edgell, W. "The Microwave Spectrum of CF2CH2." Journal of Chemical Physics. 17, 742-743 (1949) 10.1063/1.1747384
1974sve/kov L.M. Sverdlov, M. A. Kovner, E. P. Krainov, "Vibrational Spectra of Polyatomic Molecules" Wiley, New York 1974  

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