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	hartrees
Energy at 0K	-150.936409
Energy at 298.15K	-150.937511
HF Energy	-150.936409
Nuclear repulsion energy	32.115791

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3586	3480	23.57
2	A'	1434	1392	40.26
3	A'	1164	1129	26.76

Atom	x (Å)	y (Å)
O1	0.056	-0.610
O2	0.056	0.718
H3	-0.889	-0.870

	O1	O2	H3
O1		1.3281	0.9793
O2	1.3281		1.8474
H3	0.9793	1.8474

Number	Element	Mulliken
1	O	-0.009
2	O	-0.168
3	H	0.177

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

using model chemistry: B3LYPultrafine/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
	-1.685	-1.442	0.000	2.217
CHELPG
AIM
ESP

	x	y	z
x	1.678	0.240	0.000
y	0.240	2.690	0.000
z	0.000	0.000	1.350

<r²>	15.447
(<r²>)^1/2	3.930

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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