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	hartrees
Energy at 0K	-491.879675
Energy at 298.15K	-491.880828
HF Energy	-491.879675
Nuclear repulsion energy	98.180500

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1068	1033	3.65
2	A₁	387	374	27.12
3	B₂	1305	1261	79.62

Atom	y (Å)	z (Å)
P1	0.000	0.304
O2	1.360	-0.285
O3	-1.360	-0.285

	P1	O2	O3
P1		1.4815	1.4815
O2	1.4815		2.7195
O3	1.4815	2.7195

Number	Element	Mulliken
1	P	0.704
2	O	-0.352
3	O	-0.352

All results from a given calculation for PO₂ (Phosphorus dioxide)

using model chemistry: B3LYPultrafine/cc-pVTZ

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
You are here: Calculated > Energy > Optimized > Energy

	x	y	z
x	2.822	0.000	0.000
y	0.000	5.088	-0.010
z	0.000	-0.010	3.288

<r²>	46.998
(<r²>)^1/2	6.856

All results from a given calculation for PO2 (Phosphorus dioxide)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for PO₂ (Phosphorus dioxide)