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	hartrees
Energy at 0K	-418.181923
Energy at 298.15K	-418.186341
HF Energy	-418.181923
Nuclear repulsion energy	65.125318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2321	2321	71.54
2	A₁	1236	1236	138.05
3	A₁	1110	1110	3.05
4	E	2304	2304	98.34
4	E	2304	2304	98.35
5	E	1073	1073	22.77
5	E	1073	1073	22.77
6	E	808	808	20.16
6	E	808	808	20.16

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.382
O2	0.000	0.000	-1.107
H3	0.000	1.268	1.041
H4	-1.098	-0.634	1.041
H5	1.098	-0.634	1.041

	P1	O2	H3	H4	H5
P1		1.4889	1.4292	1.4292	1.4292
O2	1.4889		2.4941	2.4941	2.4941
H3	1.4292	2.4941		2.1969	2.1969
H4	1.4292	2.4941	2.1969		2.1969
H5	1.4292	2.4941	2.1969	2.1969

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.441	O2	P1	H4	117.441
O2	P1	H5	117.441	H3	P1	H4	100.454
H3	P1	H5	100.454	H4	P1	H5	100.454

All results from a given calculation for H₃PO (Phosphine oxide)

using model chemistry: PBEPBEultrafine/cc-pV(T+d)Z

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	P	0.501
2	O	-0.459
3	H	-0.014
4	H	-0.014
5	H	-0.014

	x	y	z	Total
	0.000	0.000	3.289	3.289
CHELPG
AIM
ESP

<r²>	32.627
(<r²>)^1/2	5.712

All results from a given calculation for H3PO (Phosphine oxide)

using model chemistry: PBEPBEultrafine/cc-pV(T+d)Z

States and conformations

All results from a given calculation for H₃PO (Phosphine oxide)