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	hartrees
Energy at 0K	-418.452491
Energy at 298.15K	-418.457034
HF Energy	-418.452491
Nuclear repulsion energy	65.637404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2434	2434	74.05
2	A₁	1257	1257	171.75
3	A₁	1153	1153	0.28
4	E	2418	2418	79.88
4	E	2418	2418	79.91
5	E	1135	1135	22.08
5	E	1135	1135	22.09
6	E	840	840	21.20
6	E	840	840	21.17

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.382
O2	0.000	0.000	-1.099
H3	0.000	1.260	1.019
H4	-1.091	-0.630	1.019
H5	1.091	-0.630	1.019

	P1	O2	H3	H4	H5
P1		1.4807	1.4115	1.4115	1.4115
O2	1.4807		2.4641	2.4641	2.4641
H3	1.4115	2.4641		2.1816	2.1816
H4	1.4115	2.4641	2.1816		2.1816
H5	1.4115	2.4641	2.1816	2.1816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	116.831	O2	P1	H4	116.831
O2	P1	H5	116.831	H3	P1	H4	101.210
H3	P1	H5	101.210	H4	P1	H5	101.210

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

using model chemistry: TPSSh/aug-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	0.813
2	O	-0.800
3	H	-0.004
4	H	-0.004
5	H	-0.004

	x	y	z	Total
	0.000	0.000	4.223	4.223
CHELPG
AIM
ESP

<r²>	32.311
(<r²>)^1/2	5.684

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

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

States and conformations

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