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Experimental data for H3PO (Phosphine oxide)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/H3OP/c1-2/h2H3 MPQXHAGKBWFSNV-UHFFFAOYSA-N [PH3][O]
State Conformation
1A1 C3V
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
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 2359   1988Sch/Thi:5611      
2 A1 1240          
3 A1 1144          
4 E 2372          
5 E 1114          
6 E 853          

vibrational zero-point energy: 6710.2 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for H3PO (Phosphine oxide).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment

Calculated rotational constants for H3PO (Phosphine oxide).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Phosphine oxide

Point Group C3v


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

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for H3PO (Phosphine oxide).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-P 3
O-P 1

Connectivity
Atom 1 Atom 2
P1 O2
P1 H3
P1 H4
P1 H5
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1
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 1A1 C3v True           C3v 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 H3PO (Phosphine oxide).
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 1A1 C3v True       C3v 1 1

Calculated electric quadrupole moments for H3PO (Phosphine oxide).

References
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squib reference DOI
1988Sch/Thi:5611 W Schneider, W Thiel, A Komornicki "Ab Initio Calculation of Harmonic Force Fields and Vibrational Sepctra for the Phosphine Oxides and Sulfides R3PY (R=H,F,CH3; Y=O,S)" J. Phys. Chem. 1988, 92, 5611-5619 10.1021/j100331a016

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