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 C2H5F (fluoroethane)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
1.20318 0.31237 0.27351
Rotational Constants from 1955Kra/Dai:184
Calculated rotational constants for C2H5F (fluoroethane).

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 1.505 1 2 1976Hellwege(II/7) rs
rCF 1.398 1 3 1976Hellwege(II/7) rs
rCH 1.095 1 4 1976Hellwege(II/7) rs
rCH 1.090 2 7 1976Hellwege(II/7) rs
rCH 1.091 2 6 1976Hellwege(II/7) rs
aCCF 109.7 2 1 3 1976Hellwege(II/7) rs
aHCF 106.1 3 1 4 1976Hellwege(II/7) rs
aHCC 112.9 2 1 4 1976Hellwege(II/7) rs
aHCH 108.8 4 1 5 1976Hellwege(II/7) rs
aHCC 109.7 1 2 6 1976Hellwege(II/7) rs
aHCH 108.9 7 2 8 1976Hellwege(II/7) rs
aHCH 108.7 6 2 7 1976Hellwege(II/7) rs
aHCC 110.4 1 2 7 by symmetry
dHCCF 118.03 3 2 1 4 from symmetry
dHCCH 119.77 6 1 2 7 from symmetry
picture of fluoroethane

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 1
H-C 5

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.5577 0.0000
C2 1.1298 -0.4366 0.0000
F3 -1.2233 -0.1190 0.0000
H4 -0.0067 1.1950 0.8904
H5 -0.0067 1.1950 -0.8904
H6 2.0845 0.0915 0.0000
H7 1.0799 -1.0684 0.8868
H8 1.0799 -1.0684 -0.8868

Atom - Atom Distances (Å)

  C1 C2 F3 H4 H5 H6 H7 H8

Calculated geometries for C2H5F (fluoroethane).
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squib reference DOI
1955Kra/Dai:184 J Kraitchman, BP Dailey "The Microwave Spectrum of Ethyl Fluoride" J. Chem. Phys. 23, 184, 1955 10.1063/1.1740525
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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