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	hartrees
Energy at 0K	-418.357308
Energy at 298.15K	-418.361770
HF Energy	-418.357308
Nuclear repulsion energy	65.735798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2434	2323	71.44
2	A₁	1293	1234	155.10
3	A₁	1162	1110	3.67
4	E	2415	2305	98.91
4	E	2415	2305	98.92
5	E	1122	1071	29.27
5	E	1122	1071	29.27
6	E	850	811	25.79
6	E	850	811	25.79

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.379
O2	0.000	0.000	-1.096
H3	0.000	1.259	1.028
H4	-1.091	-0.630	1.028
H5	1.091	-0.630	1.028

	P1	O2	H3	H4	H5
P1		1.4748	1.4169	1.4169	1.4169
O2	1.4748		2.4693	2.4693	2.4693
H3	1.4169	2.4693		2.1814	2.1814
H4	1.4169	2.4693	2.1814		2.1814
H5	1.4169	2.4693	2.1814	2.1814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.268	O2	P1	H4	117.268
O2	P1	H5	117.268	H3	P1	H4	100.669
H3	P1	H5	100.669	H4	P1	H5	100.669

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.135
2	O	-0.312
3	H	0.059
4	H	0.059
5	H	0.059

	x	y	z	Total
	0.000	0.000	3.426	3.426
CHELPG
AIM
ESP

<r²>	31.919
(<r²>)^1/2	5.650

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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