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Experimental data for PCl+ (phosphorus monochloride cation)

22 02 02 11 45
Other names
Phosphorus chloride;
INChI INChIKey SMILES IUPAC name
InChI=1S/ClP/c1-2 OKSUCCKLAIZTQH-UHFFFAOYSA-N [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 Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 Σ 547 551 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: 273.5 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for PCl+ (phosphorus monochloride cation).
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 monochloride cation).
Product of moments of inertia moments of inertia
66.86371amu Å2   1.110315E-38gm cm2
Geometric Data
picture of phosphorus monochloride cation

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 monochloride cation).

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
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 3Σ C∞v True           C∞v 1 1
2 1 1Σ C∞v True           C∞v 1 1
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for PCl+ (phosphorus monochloride cation).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 3Σ C∞v True       C∞v 1 1
2 1 1Σ C∞v True       C∞v 1 1

Calculated electric quadrupole moments for PCl+ (phosphorus monochloride cation).

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 10.1007/978-1-4757-0961-2
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  

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