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

Listing of experimental data for P2 (Phosphorus diatomic)

Other names
Phosphorus; Phosphorus dimer; Phosphorus dimer; phosphorus(III) phosphide;
INChI SMILES IUPAC name
InChI=1/P2/c1-2 P#P phosphorus(III) phosphide
State Conformation
1Σg D*H
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 144.00 2.00 kJ mol-1 CODATA
Hfg(0K) enthalpy of formation 145.82 2.00 kJ mol-1 CODATA
Entropy (298.15K) entropy 218.12 0.00 J K-1 mol-1 CODATA
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 8.90 0.00 kJ mol-1 CODATA
Heat Capacity (298.15K) heat capacity 32.03   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 Σg 781 1993EDW      
Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
780.77 2.835 -0.00462 0.30362 0.00149 389.6979 2007Iri:389

vibrational zero-point energy: 390.4 cm-1
Calculated vibrational frequencies for P2 (Phosphorus diatomic).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.30362   1979HUB/HER

Calculated rotational constants for P2 (Phosphorus diatomic).

Product of moments of inertia moments of inertia
55.52213amu Å2   9.219811E-39gm cm2

Geometric Data
picture of Phosphorus diatomic

Point Group D∞h

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
rPP 1.893   1 2 1979HUB/HER re

Cartesians
Atom x (Å) y (Å) z (Å)
P1 0.0000 0.0000 0.0000
P2 0.0000 0.0000 1.8934

Atom - Atom Distances bond lengths
Distances in Å
  P1 P2
P1   1.8934
P2 1.8934  

Calculated geometries for P2 (Phosphorus diatomic).

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

Connectivity
Atom 1 Atom 2
P1 P2

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

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
10.530   10.620 0.010 webbook

Electron Affinity (eV)
Electron Affinity unc. reference
0.589 0.025 webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
For a molecule with D∞h symmetry there is no dipole.
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for P2 (Phosphorus diatomic).

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  
1993EDW Edwards, H. G. M., J. Mol. Struct. 295, 95, 1993 10.1016/0022-2860(93)85009-J
2007Iri:389 KK Irikura "Experimental Vibrational Zero-Point Energies: Diatomic Molecules" J. Phys. Chem. Ref. Data 36(2), 389, 2007 10.1063/1.2436891
CODATA Cox, J.D.; Wagman, D.D.; Medvedev, V.A.CODATA Key Values for Thermodynamics. Hemisphere, New York, 1989  
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)  

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