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	hartrees
Energy at 0K	-150.788369
Energy at 298.15K	-150.789470
HF Energy	-150.672293
Nuclear repulsion energy	32.102803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3610	3458	29.90
2	A'	1424	1364	36.90
3	A'	1171	1122	30.85

Atom	x (Å)	y (Å)
O1	0.056	-0.611
O2	0.056	0.718
H3	-0.892	-0.858

	O1	O2	H3
O1		1.3293	0.9791
O2	1.3293		1.8388
H3	0.9791	1.8388

Number	Element	Mulliken
1	O	-0.042
2	O	-0.151
3	H	0.193

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

using model chemistry: B2PLYP/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
	-1.760	-1.376	0.000	2.234
CHELPG
AIM
ESP

	x	y	z
x	0.942	0.255	0.000
y	0.255	2.108	0.000
z	0.000	0.000	0.598

<r²>	15.133
(<r²>)^1/2	3.890

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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