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 HFCO (formyl fluoride)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
2.99439 0.37035 0.32901
Rotational Constants from 1961Mil/Cur:1847
Calculated rotational constants for HFCO (formyl fluoride).

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
rCF 1.338 1 3 1976Hellwege(II/7)
rCO 1.181 1 2 1976Hellwege(II/7)
rCH 1.095 1 4 1976Hellwege(II/7)
aFCO 122.8 2 1 3 1976Hellwege(II/7)
aHCO 127.3 2 1 4 1976Hellwege(II/7)
aHCF 109.9 3 1 4 1976Hellwege(II/7)
picture of formyl fluoride

Bond descriptions

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

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.3968 0.0000
O2 1.1472 0.1164 0.0000
F3 -0.9711 -0.5236 0.0000
H4 -0.4378 1.4005 0.0000

Atom - Atom Distances (Å)

  C1 O2 F3 H4

Calculated geometries for HFCO (formyl fluoride).
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squib reference DOI
1961Mil/Cur:1847 RF Miller, RF Curl, Jr. "Microwave Spectrum of O18 Formyl Fluoride and the Structure of Formyl Fluoride" J. Chem. Phys. 34, 1847, 1961 10.1063/1.1701095
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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