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	hartrees
Energy at 0K	-150.244023
Energy at 298.15K	-150.245138
HF Energy	-150.244023
Nuclear repulsion energy	32.839696

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4065	4065	60.58
2	A'	1609	1609	54.20
3	A'	1259	1259	39.44

Atom	x (Å)	y (Å)
O1	0.053	-0.597
O2	0.053	0.705
H3	-0.855	-0.860

	O1	O2	H3
O1		1.3015	0.9454
O2	1.3015		1.8089
H3	0.9454	1.8089

Number	Element	Mulliken
1	O	-0.248
2	O	-0.086
3	H	0.335

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

using model chemistry: ROHF/aug-cc-pVQZ

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
	-1.702	-0.928	0.000	1.938
CHELPG
AIM
ESP

<r²>	14.899
(<r²>)^1/2	3.860

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

using model chemistry: ROHF/aug-cc-pVQZ

States and conformations

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