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	hartrees
Energy at 0K	-150.964537
Energy at 298.15K	-150.965622
HF Energy	-150.964537
Nuclear repulsion energy	31.494792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3411	3400	11.65
2	A'	1361	1357	35.35
3	A'	1057	1053	15.56

Atom	x (Å)	y (Å)
O1	0.056	-0.624
O2	0.056	0.733
H3	-0.900	-0.875

	O1	O2	H3
O1		1.3573	0.9888
O2	1.3573		1.8716
H3	0.9888	1.8716

Number	Element	Mulliken
1	O	-0.045
2	O	-0.204
3	H	0.249

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

using model chemistry: BLYP/aug-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
	-1.642	-1.495	0.000	2.221
CHELPG
AIM
ESP

	x	y	z
x	1.898	0.258	0.000
y	0.258	2.917	0.000
z	0.000	0.000	1.527

<r²>	15.867
(<r²>)^1/2	3.983

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

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

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