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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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Phosphinidene; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/HP/h1H | BHEPBYXIRTUNPN-UHFFFAOYSA-N | [PH] |
State | Conformation |
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3Σ- | C*V |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
253.55 | 33.50 | kJ mol-1 | JANAF | |
Hfg(0K) ![]() |
254.49 | 33.50 | kJ mol-1 | JANAF | |
Entropy (298.15K) ![]() |
196.34 | J K-1 mol-1 | JANAF | ||
Integrated Heat Capacity (0 to 298.15K) ![]() |
8.65 | kJ mol-1 | JANAF | ||
Heat Capacity (298.15K) ![]() |
29.17 | J K-1 mol-1 | webbook |
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 |
ωe | ωexe | ωeye | Be | αe | ZPE | reference |
---|---|---|---|---|---|---|
2363.773 | 43.9074 | 0.1059 | 8.53904 | 0.253387 | 1171.927 | 2007Iri:389 |
A | B | C | reference | comment |
---|---|---|---|---|
8.53904 | 2007Iri:389 |
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
1.974183 | amu Å2 | 3.278254E-40 | gm cm2 |
Point Group C∞v
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
rPH | 1.422 | 1 | 2 | 1979HUB/HER | re |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 0.0000 | 0.0000 | 0.0000 |
P2 | 0.0000 | 0.0000 | 1.4223 |
H1 | P2 | |
---|---|---|
H1 | 1.4223 | |
P2 | 1.4223 |
Bond descriptions
Bond Type | Count |
---|---|
H-P | 1 |
Atom 1 | Atom 2 |
---|---|
H1 | P2 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 3 | 1979HUB/HER | 3Σ- |
7558 | 2 | 2005Erv/Lin:194303 | 1Δ |
14310 | 1 | 2005Erv/Lin:194303 | 1Σ+ |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
10.149 | 0.008 | webbook |
Electron Affinity | unc. | reference |
---|---|---|
1.028 | 0.010 | 2002Rie/Tsc:231 |
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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