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	hartrees
Energy at 0K	-150.197192
Energy at 298.15K	-150.198307
HF Energy	-150.197192
Nuclear repulsion energy	32.744606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4071	4071	60.86
2	A'	1612	1612	54.68
3	A'	1244	1244	39.75

Atom	x (Å)	y (Å)
O1	0.054	-0.599
O2	0.054	0.706
H3	-0.860	-0.857

	O1	O2	H3
O1		1.3053	0.9492
O2	1.3053		1.8109
H3	0.9492	1.8109

Number	Element	Mulliken
1	O	-0.159
2	O	-0.066
3	H	0.225

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

using model chemistry: ROHF/aug-cc-pVDZ

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	Total
	-1.732	-0.929	0.000	1.965
CHELPG
AIM
ESP

<r²>	14.983
(<r²>)^1/2	3.871

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

using model chemistry: ROHF/aug-cc-pVDZ

States and conformations

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