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 ClFO3 (Perchloryl fluoride)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.18709 0.17541 0.17541
Rotational Constants from 1991Bur/Bur:65
Calculated rotational constants for ClFO3 (Perchloryl fluoride).

Point Group C3v

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
rFCl 1.598 1 2 1991Bur/Bur:65 re value
rClO 1.400 2 3 1991Bur/Bur:65 re value
aOClO 115.3 3 2 4 1991Bur/Bur:65
aOClF 102.71 1 2 3 1991Bur/Bur:65 from symmetry
picture of Perchloryl fluoride

Bond descriptions

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

Atom x (Å) y (Å) z (Å)
F1 0.0000 0.0000 -1.4582
Cl2 0.0000 0.0000 0.1398
O3 0.0000 1.3657 0.4478
O4 -1.1827 -0.6828 0.4478
O5 1.1827 -0.6828 0.4478

Atom - Atom Distances (Å)

  F1 Cl2 O3 O4 O5

Calculated geometries for ClFO3 (Perchloryl fluoride).
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squib reference DOI
1991Bur/Bur:65 Burczyk, K.; Burger, H. "High-Resolution FTIR and Millimeter-Wave Study of FClO3: Ground State Rotational Constants Including A, Structure, and the (nu)2, (nu)3, (nu)5, and (nu)6 Excited States." Journal of Molecular Spectroscopy. 148, 65-79 (1991) 10.1016/0022-2852(91)90035-9

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