National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 PCl3 (Phosphorus trichloride)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
Rotational Constants from 1950Kis/Tow:1109
Calculated rotational constants for PCl3 (Phosphorus trichloride).

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
rPCl 2.043 1 2 1976Hellwege(II/7)
aClPCl 100.1 2 1 3 1976Hellwege(II/7)
aXPCl 117.7 255 1 2 1976Hellwege(II/7) from symmetry
picture of Phosphorus trichloride

Bond descriptions

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

Atom x (Å) y (Å) z (Å)
P1 0.0000 0.0000 0.7343
Cl2 0.0000 1.8085 -0.2160
Cl3 1.5662 -0.9043 -0.2160
Cl4 -1.5662 -0.9043 -0.2160

Atom - Atom Distances (Å)

  P1 Cl2 Cl3 Cl4

Calculated geometries for PCl3 (Phosphorus trichloride).
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squib reference DOI
1950Kis/Tow:1109 P Kisliuk, CH Townes "The microwave Spectra and Molecular Structure of Phosphorus and Arsenic Trichloride" J. Chem. Phys. 18(8) 1109, 1950 10.1063/1.1747872
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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