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	hartrees
Energy at 0K	-150.926022
Energy at 298.15K	-150.927130
HF Energy	-150.926022
Nuclear repulsion energy	32.475885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3666	3517	25.70
2	A'	1461	1402	39.70
3	A'	1217	1167	33.44

Atom	x (Å)	y (Å)
O1	0.055	-0.602
O2	0.055	0.710
H3	-0.881	-0.861

	O1	O2	H3
O1		1.3126	0.9710
O2	1.3126		1.8290
H3	0.9710	1.8290

Number	Element	Mulliken
1	O	-0.073
2	O	-0.156
3	H	0.228

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

using model chemistry: mPW1PW91/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	Total
	-1.707	-1.398	0.000	2.206
CHELPG
AIM
ESP

	x	y	z
x	1.220	0.233	0.000
y	0.233	2.288	0.000
z	0.000	0.000	0.898

<r²>	15.018
(<r²>)^1/2	3.875

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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