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II.A.1. (XV.A.)

Listing of experimental data for PCl (phosphorus chloride)

Other names
Phosphorus chloride;
INChI SMILES IUPAC name
InChI=1/ClP/c1-2 [P]Cl
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 577 VEEL5      

vibrational zero-point energy: 288.5 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

Cartesians
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

Connectivity
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).

References
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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  
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
VEEL5 M.E. Jacox, Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules, J. Phys. Chem.Ref. Data, Monograph 3 (1994) (updated data in NIST Chemistry Webbook - http://webbook.nist.gov/chemistry/  

Got a better number? Please email us at cccbdb@nist.gov


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