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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Experimental > One molecule all properties |
Other names |
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Phosphino; Phosphino radical; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/H2P/h1H2 | FVZVCSNXTFCBQU-UHFFFAOYSA-N | [PH2] |
State | Conformation |
---|---|
2B1 | C2V |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
119.55 | 6.20 | kJ mol-1 | Gurvich | |
Hfg(0K) ![]() |
123.40 | 6.20 | kJ mol-1 | Gurvich | |
Entropy (298.15K) ![]() |
212.61 | J K-1 mol-1 | Gurvich | ||
Integrated Heat Capacity (0 to 298.15K) ![]() |
9.98 | kJ mol-1 | Gurvich | ||
Heat Capacity (298.15K) ![]() |
34.45 | J K-1 mol-1 | Gurvich |
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 |
A | B | C | reference | comment |
---|---|---|---|---|
9.12000 | 8.08700 | 4.22500 | 1966Herzberg |
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
15.37378 | amu3Å6 | 7.03960962008743E-119 | gm3 cm6 |
Point Group C2v
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 |
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 |
P1 | H2 | H3 | |
---|---|---|---|
P1 | 1.4280 | 1.4280 | |
H2 | 1.4280 | 2.0458 | |
H3 | 1.4280 | 2.0458 |
Experimental Bond Angles (degrees) from cartesians
atom1 | atom2 | atom3 | angle |
---|---|---|---|
H2 | P1 | H3 | 91.500 |
Bond descriptions
Bond Type | Count |
---|---|
H-P | 2 |
Atom 1 | Atom 2 |
---|---|
P1 | H2 |
P1 | H3 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 2 | 2B1 |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
9.824 | 0.002 | webbook |
Electron Affinity | unc. | reference |
---|---|---|
1.271 | 0.010 | 2002Rie/Tsc:231 |
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 |
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 |
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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