National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
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IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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II.A.3. (XII.A.1.)

Listing of experimental geometry data for PCl (phosphorus chloride)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
  0.25212  
Rotational Constants from 1985Min/Sai:4939
Calculated rotational constants for PCl (phosphorus chloride).

Point Group C∞v

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 2.018 1 2 1985Min/Sai:4939 from B0
picture of phosphorus chloride

Bond descriptions


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

Atom x (Å) y (Å) z (Å)
P1 0.0000 0.0000 0.0000
Cl2 0.0000 0.0000 2.0176

Atom - Atom Distances (Å)

  P1 Cl2
P12.0176
Cl22.0176

Calculated geometries for PCl (phosphorus chloride).
References
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squib reference DOI
1985Min/Sai:4939 Minowa, T.; Saito, S.; Hirota, E. "The microwave spectrum of the PCl radical." Journal of Chemical Physics. 83, 4939-4944 (1985) 10.1063/1.449754

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