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 Cl3PO (Phosphoryl chloride)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.06724 0.06546 0.04831
Rotational Constants from 1983Car/Cra:306
Calculated rotational constants for Cl3PO (Phosphoryl chloride).

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
rPO 1.455 1 2 1976Hellwege(II/7)
rPCl 1.989 1 3 1976Hellwege(II/7)
aClPCl 103.7 3 1 4 1976Hellwege(II/7)
aOPCl 114.76 2 1 3 1976Hellwege(II/7) by symmetry
picture of Phosphoryl chloride

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
P-Cl 3

Atom x (Å) y (Å) z (Å)
P1 0.0000 0.0000 0.4385
O2 0.0000 0.0000 1.8935
Cl3 0.0000 1.7913 -0.4260
Cl4 1.5513 -0.8957 -0.4260
Cl5 -1.5513 -0.8957 -0.4260

Atom - Atom Distances (Å)

  P1 O2 Cl3 Cl4 Cl5

Calculated geometries for Cl3PO (Phosphoryl chloride).
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squib reference DOI
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.  
1983Car/Cra:306 Carpenter, J.; Crane, R.; Smith, J. "The Millimeter Wave Spectrum of Phosphorus Oxychloride." Journal of Molecular Spectroscopy. 101, 306-318 (1983) 10.1016/0022-2852(83)90136-4

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