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	hartrees
Energy at 0K	-416.039951
Energy at 298.15K	-416.044391
HF Energy	-416.039951
Nuclear repulsion energy	64.231743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2344	2235	97.30
2	A₁	1270	1211	133.89
3	A₁	1129	1077	0.01
4	E	2306	2198	158.37
4	E	2306	2198	158.37
5	E	1076	1026	38.07
5	E	1076	1026	38.07
6	E	849	809	24.51
6	E	849	809	24.51

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.387
O2	0.000	0.000	-1.128
H3	0.000	1.261	1.073
H4	-1.092	-0.630	1.073
H5	1.092	-0.630	1.073

	P1	O2	H3	H4	H5
P1		1.5152	1.4354	1.4354	1.4354
O2	1.5152		2.5368	2.5368	2.5368
H3	1.4354	2.5368		2.1837	2.1837
H4	1.4354	2.5368	2.1837		2.1837
H5	1.4354	2.5368	2.1837	2.1837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	118.555	O2	P1	H4	118.555
O2	P1	H5	118.555	H3	P1	H4	99.048
H3	P1	H5	99.048	H4	P1	H5	99.048

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

using model chemistry: PBEPBE/3-21G*

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	0.404
2	O	-0.416
3	H	0.004
4	H	0.004
5	H	0.004

	x	y	z	Total
	0.000	0.000	2.960	2.960
CHELPG
AIM
ESP

<r²>	33.199
(<r²>)^1/2	5.762

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

using model chemistry: PBEPBE/3-21G*

States and conformations

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