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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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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
A B C
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
F11.59802.34482.34482.3448
Cl21.59801.40001.40001.4000
O32.34481.40002.36552.3655
O42.34481.40002.36552.3655
O52.34481.40002.36552.3655

Calculated geometries for ClFO3 (Perchloryl fluoride).
References
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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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