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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 F3PO (Phosphoryl fluoride)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
  0.15325  
Rotational Constants from 1952Wil/She:164
Calculated rotational constants for F3PO (Phosphoryl 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
rFP 1.524 1 3 1976Hellwege(II/7)
rPO 1.436 1 2 1976Hellwege(II/7)
aFPF 101.3 3 1 4 1976Hellwege(II/7)
aOPF 116.76 2 1 3 1976Hellwege(II/7) by symmetry
picture of Phosphoryl fluoride

Bond descriptions


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

Atom x (Å) y (Å) z (Å)
P1 0.0000 0.0000 0.1407
O2 0.0000 0.0000 1.5767
F3 0.0000 1.3609 -0.5453
F4 1.1786 -0.6805 -0.5453
F5 -1.1786 -0.6805 -0.5453

Atom - Atom Distances (Å)

  P1 O2 F3 F4 F5
P11.43601.52401.52401.5240
O21.43602.52092.52092.5209
F31.52402.52092.35712.3571
F41.52402.52092.35712.3571
F51.52402.52092.35712.3571

Calculated geometries for F3PO (Phosphoryl fluoride).
References
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squib reference DOI
1952Wil/She:164 Williams, Q.; Sheridan, J.; Gordy, W. "Microwave Spectra and molecular Structures of POF3, PSF3, POCl3, and PSCl3." Journal of Chemical Physics. 20, 164-167 (1952) 10.1063/1.1700162
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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