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

Listing of experimental data for PN (Phosphorus mononitride)

Other names
Phosphorous nitride; Phosphorus nitride;
INChI SMILES IUPAC name
InChI=1/NP/c1-2 P#N
State Conformation
1Σ 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 171.49 15.00 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation 172.48 15.00 kJ mol-1 Gurvich
Entropy (298.15K) entropy 211.13   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 8.70   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 29.69   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 1337 2007Iri:389      
Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
1336.948 6.8958 -0.00605 0.7864844 0.0055337 666.7872 2007Iri:389

vibrational zero-point energy: 668.5 cm-1
Calculated vibrational frequencies for PN (Phosphorus mononitride).
More spectroscopic constants are available at the NIST Physics Laboratory website:
http://physics.nist.gov/PhysRefData/MolSpec/Diatomic/Html/Tables/PN.html
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.78648   2007Iri:389

Calculated rotational constants for PN (Phosphorus mononitride).

Product of moments of inertia moments of inertia
21.43416amu Å2   3.559281E-39gm cm2

Geometric Data
picture of Phosphorus mononitride

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
rPN 1.491   1 2 1979HUB/HER re

Cartesians
Atom x (Å) y (Å) z (Å)
N1 0.0000 0.0000 1.4909
P2 0.0000 0.0000 0.0000

Atom - Atom Distances bond lengths
Distances in Å
  N1 P2
N1   1.4909
P2 1.4909  

Calculated geometries for PN (Phosphorus mononitride).

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

Connectivity
Atom 1 Atom 2
N1 P2

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1 1979HUB/HER 1Σ

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
11.880 0.010     webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Dipole (Debye) Reference comment
2.751 NISTdiatomic  

Calculated electric dipole moments for PN (Phosphorus mononitride).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for PN (Phosphorus mononitride).

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  
2007Iri:389 KK Irikura "Experimental Vibrational Zero-Point Energies: Diatomic Molecules" J. Phys. Chem. Ref. Data 36(2), 389, 2007 10.1063/1.2436891
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
NISTdiatomic NIST Diatomic Spectral Database (www.physics.nist.gov/PhysRefData/MolSpec/Diatomic/index.html)  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)  

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


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