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Experimental data for PH2 (Phosphino radical)

22 02 02 11 45
Other names
Phosphino; Phosphino radical;
INChI INChIKey SMILES IUPAC name
InChI=1S/H2P/h1H2 FVZVCSNXTFCBQU-UHFFFAOYSA-N [PH2]
State Conformation
2B1 C2V
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 119.55 6.20 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation 123.40 6.20 kJ mol-1 Gurvich
Entropy (298.15K) entropy 212.61   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 9.98   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 34.45   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 A1 2310   webbook      
2 A1 1102   1998Gup/Pra:1607      

Calculated vibrational frequencies for PH2 (Phosphino radical).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
9.12000 8.08700 4.22500 1966Herzberg

Calculated rotational constants for PH2 (Phosphino radical).
Product of moments of inertia moments of inertia
15.37378amu3Å6   7.03960962008743E-119gm3 cm6
Geometric Data
picture of Phosphino radical

Point Group C2v


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 1.428   1 2 1966Herzberg
aHPH 91.5 2 1 3 1966Herzberg

Cartesians
Atom x (Å) y (Å) z (Å)
P1 0.0000 0.0000 0.0000
H2 0.0000 1.0229 0.9964
H3 0.0000 -1.0229 0.9964

Atom - Atom Distances bond lengths
Distances in Å
  P1 H2 H3
P1   1.42801.4280
H2 1.4280   2.0458
H3 1.42802.0458  

Calculated geometries for PH2 (Phosphino radical).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle
H2 P1 H3 91.500

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-P 2

Connectivity
Atom 1 Atom 2
P1 H2
P1 H3
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 2   2B1

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
9.824 0.002     webbook

Electron Affinity (eV)
Electron Affinity unc. reference
1.271 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 2B1 C2v True           C2v 1 2
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 PH2 (Phosphino radical).
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 2B1 C2v True       C2v 1 2

Calculated electric quadrupole moments for PH2 (Phosphino radical).

References
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squib reference DOI
1966Herzberg Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966  
1998Gup/Pra:1607 Gupte, Prasad, Ground State Geometries and Vibrational Spectra of Small Hyrdogenated Silicon Clusters Using Nonorthogonal Tight-binding Molecular Dynamics, Inter. J. of Mod. Phys. B, Vol. 12, #15, pgs. 1607-1622 10.1142/S0217979298000880
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
Gurvich Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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