National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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.1. (XV.A.)

Listing of experimental data for PCl (phosphorus chloride)

Other names
Phosphorus chloride;
State Conformation
3Σ C*V
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation 134.62 40.00 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation 135.28 40.00 kJ mol-1 Gurvich
Entropy (298.15K) entropy 236.88   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 9.29   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 33.99   J K-1 mol-1 Gurvich
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 Σ 551 1985Kan/Yam:4945      
Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
551.384 2.22594 0.252874 1.51188E-03 1985Kan/Yam:4945

vibrational zero-point energy: 275.7 cm-1
Calculated vibrational frequencies for PCl (phosphorus chloride).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.25212   1985Min/Sai:4939

Calculated rotational constants for PCl (phosphorus chloride).

Product of moments of inertia moments of inertia
66.86371amu Å2   1.110315E-38gm cm2
Geometric Data
picture of phosphorus chloride

Point Group C∞v

Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees

Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rPCl 2.018   1 2 1985Min/Sai:4939 from B0


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

Atom - Atom Distances bond lengths
Distances in Å

  P1 Cl2
P1   2.0176
Cl2 2.0176  

Calculated geometries for PCl (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 1 Atom 2
P1 Cl2
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 3 1979HUB/HER 3Σ
6500 2 Gurvich 1Σ
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for PCl (phosphorus chloride).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for PCl (phosphorus chloride).

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squib reference DOI
1979HUB/HER Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules,, Van Nostrand Reinhold Co., 1979  
1985Kan/Yam:4945 H Kanamori, C Yamada, JE Butler, K Kawaguchi, E Hirota "Infrared diode laser spectroscopy of the PCl radical" J. Chem. Phys. 83(10), 4945 (1985) 10.1063/1.449755
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
Gurvich Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989 10.1351/pac198961061027

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