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 CH2CHF (Ethene, fluoro-)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
2.15431 0.35481 0.30415
Rotational Constants from 1989Hay/Ina:135
Calculated rotational constants for CH2CHF (Ethene, fluoro-).

Point Group Cs

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 1.329 1 2 1976Hellwege(II/7)
rCF 1.347 1 3 1976Hellwege(II/7)
rCH 1.082 1 4 1976Hellwege(II/7) same C as F
rCH 1.087 2 6 1976Hellwege(II/7)
rCH 1.077 2 5 1976Hellwege(II/7) opp C, opp side as F
aCCF 120.8 2 1 3 1976Hellwege(II/7)
aHCF 110 3 1 4 1976Hellwege(II/7)
aHCC 120.9 1 2 6 1976Hellwege(II/7) H from cis to F
aHCC 119 1 2 5 1976Hellwege(II/7) H trans to F
aHCC 129.2 2 1 4 1976Hellwege(II/7) from symmetry
aHCH 120.1 5 2 6 1976Hellwege(II/7) from symmetry
picture of Ethene, fluoro-

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 3
C=C 1
C-F 1

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.4476 0.0000
C2 1.1877 -0.1487 0.0000
F3 -1.1356 -0.2769 0.0000
H4 -0.2349 1.5038 0.0000
H5 1.2321 -1.2348 0.0000
H6 2.0966 0.4290 0.0000

Atom - Atom Distances (Å)

  C1 C2 F3 H4 H5 H6

Calculated geometries for CH2CHF (Ethene, fluoro-).
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squib reference DOI
1976Hellwege(II/7) Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.  

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