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	hartrees
Energy at 0K	-418.182355
Energy at 298.15K	-418.186766
HF Energy	-418.182355
Nuclear repulsion energy	65.070390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2324	2296	72.44
2	A₁	1228	1213	145.91
3	A₁	1108	1094	2.77
4	E	2308	2280	94.05
4	E	2308	2280	94.07
5	E	1074	1061	21.08
5	E	1074	1061	21.09
6	E	806	796	19.46
6	E	806	796	19.45

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.382
O2	0.000	0.000	-1.103
H3	0.000	1.271	1.033
H4	-1.100	-0.635	1.033
H5	1.100	-0.635	1.033

	P1	O2	H3	H4	H5
P1		1.4844	1.4278	1.4278	1.4278
O2	1.4844		2.4851	2.4851	2.4851
H3	1.4278	2.4851		2.2007	2.2007
H4	1.4278	2.4851	2.2007		2.2007
H5	1.4278	2.4851	2.2007	2.2007

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.139	O2	P1	H4	117.139
O2	P1	H5	117.139	H3	P1	H4	100.830
H3	P1	H5	100.830	H4	P1	H5	100.830

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.434
2	O	-0.474
3	H	0.013
4	H	0.013
5	H	0.013

	x	y	z	Total
	0.000	0.000	3.400	3.400
CHELPG
AIM
ESP

<r²>	32.699
(<r²>)^1/2	5.718

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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