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	hartrees
Energy at 0K	-150.816116
Energy at 298.15K
HF Energy	-150.816116
Nuclear repulsion energy	32.512136

Atom	x (Å)	y (Å)
O1	0.055	-0.601
O2	0.055	0.709
H3	-0.882	-0.863

	O1	O2	H3
O1		1.3102	0.9731
O2	1.3102		1.8304
H3	0.9731	1.8304

Number	Element	Mulliken
1	O	-0.091
2	O	-0.191
3	H	0.282

	x	y	z	Total
	-1.665	-1.427	0.000	2.193
CHELPG
AIM
ESP

All results from a given calculation for HO₂ (Hydroperoxy radical)

using model chemistry: PBE1PBE/aug-cc-pCVTZ

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	1.714	0.224	0.000
y	0.224	2.662	0.000
z	0.000	0.000	1.417

<r²>	15.157
(<r²>)^1/2	3.893

All results from a given calculation for HO2 (Hydroperoxy radical)

using model chemistry: PBE1PBE/aug-cc-pCVTZ

States and conformations

All results from a given calculation for HO₂ (Hydroperoxy radical)