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

Listing of experimental data for PO (Phosphorus monoxide)

Other names
Phosphorus oxide;
INChI SMILES IUPAC name
InChI=1/OP/c1-2 [P]=O
State Conformation
2Π 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 -27.85 3.20 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation -27.54 3.20 kJ mol-1 Gurvich
Entropy (298.15K) entropy 222.74   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 9.39   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 31.76   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 1233 1979HUB/HER      
Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
1233.34 6.56 0.7332237 5.466162E-03 615.1402 2007Iri:389

vibrational zero-point energy: 616.7 cm-1
Calculated vibrational frequencies for PO (Phosphorus monoxide).
More spectroscopic constants are available at the NIST Physics Laboratory website:
http://physics.nist.gov/PhysRefData/MolSpec/Diatomic/Html/Tables/PO.html
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.73370   1979HUB/HER

Calculated rotational constants for PO (Phosphorus monoxide).

Product of moments of inertia moments of inertia
22.97619amu Å2   3.815346E-39gm cm2

Geometric Data
picture of Phosphorus monoxide

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
rPO 1.476   1 2 1979HUB/HER re

Cartesians
Atom x (Å) y (Å) z (Å)
O1 0.0000 0.0000 0.0000
P2 0.0000 0.0000 1.4759

Atom - Atom Distances bond lengths
Distances in Å
  O1 P2
O1   1.4759
P2 1.4759  

Calculated geometries for PO (Phosphorus monoxide).

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

Connectivity
Atom 1 Atom 2
O1 P2

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 2 1979HUB/HER 2Π
224.03 2 1979HUB/HER

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
8.390 0.010     webbook

Electron Affinity (eV)
Electron Affinity unc. reference
1.092 0.010 2002Rie/Tsc:231

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Dipole (Debye) Reference comment
1.880    

Calculated electric dipole moments for PO (Phosphorus monoxide).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for PO (Phosphorus monoxide).

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  
2002Rie/Tsc:231 JC Rienstra-Kiracofe, GS Tschumper, HF Schaefer III, S Nandi, GB Ellison "Atomic and Molecular Electron Affinities: Photoelectron Experiments and Theoretical Computations" Chemical Reviews 2002, 102, 231-282 10.1021/cr990044u
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
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)  

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


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