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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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XXH-bond dimers
XXIOddities
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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
A B C
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
C11.18101.33801.0950
O21.18102.21292.0399
F31.33802.21291.9967
H41.09502.03991.9967

Calculated geometries for HFCO (formyl fluoride).
References
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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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