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Experimental data for PH- (phosphorus monohydride anion)

22 02 02 11 45
Other names
Phosphinidene;
INChI INChIKey SMILES IUPAC name
InChI=1S/HP/h1H BHEPBYXIRTUNPN-UHFFFAOYSA-N [PH]
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 253.55 33.50 kJ mol-1 JANAF
Hfg(0K) enthalpy of formation 254.49 33.50 kJ mol-1 JANAF
Entropy (298.15K) entropy 196.34   J K-1 mol-1 JANAF
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 8.65   kJ mol-1 JANAF
Heat Capacity (298.15K) heat capacity 29.17   J K-1 mol-1 webbook
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 2276 2364 2007Iri:389      

Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
2363.773 43.9074 0.1059 8.53904 0.253387 1171.927 2007Iri:389

vibrational zero-point energy: 1138.2 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for PH- (phosphorus monohydride anion).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  8.53904   2007Iri:389

Calculated rotational constants for PH- (phosphorus monohydride anion).
Product of moments of inertia moments of inertia
1.974183amu Å2   3.278254E-40gm cm2
Geometric Data
picture of phosphorus monohydride anion

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
rPH 1.422   1 2 1979HUB/HER re

Cartesians
Atom x (Å) y (Å) z (Å)
H1 0.0000 0.0000 0.0000
P2 0.0000 0.0000 1.4223

Atom - Atom Distances bond lengths
Distances in Å
  H1 P2
H1   1.4223
P2 1.4223  

Calculated geometries for PH- (phosphorus monohydride anion).

Bond descriptions


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

Connectivity
Atom 1 Atom 2
H1 P2
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 3 1979HUB/HER 3Σ-
7558 2 2005Erv/Lin:194303 1Δ
14310 1 2005Erv/Lin:194303 1Σ+

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
10.149 0.008     webbook

Electron Affinity (eV)
Electron Affinity unc. reference
1.028 0.010 2002Rie/Tsc:231
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 1Δ C∞v True           C∞v 1 1
3 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 PH- (phosphorus monohydride anion).
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 1Δ C∞v True       C∞v 1 1
3 1 1Σ+ C∞v True       C∞v 1 1

Calculated electric quadrupole moments for PH- (phosphorus monohydride anion).

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
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
2005Erv/Lin:194303 KM Ervin, WC Lineberger "Photoelectron spectroscopy of phosphorus hydride anions" J. Chem. Phys. 122, 194303 (2005) 10.1063/1.1881153
2007Iri:389 KK Irikura "Experimental Vibrational Zero-Point Energies: Diatomic Molecules" J. Phys. Chem. Ref. Data 36(2), 389, 2007 10.1063/1.2436891
JANAF Chase, M.W., Jr.; Davies, C.A.; Downey, J.R., Jr.; Frurip, D.J.; McDonald, R.A.; Syverud, A.N., JANAF Thermochemical Tables (Third Edition), J. Phys. Chem. Ref. Data,Suppl. 1, 1985, 14, 1.  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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