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	hartrees
Energy at 0K	-150.867273
Energy at 298.15K	-150.868382
HF Energy	-150.867273
Nuclear repulsion energy	32.564179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3650	3496	19.56
2	A'	1469	1406	39.62
3	A'	1240	1187	31.98

Atom	x (Å)	y (Å)
O1	0.055	-0.604
O2	0.055	0.710
H3	-0.885	-0.849

	O1	O2	H3
O1		1.3134	0.9723
O2	1.3134		1.8210
H3	0.9723	1.8210

Number	Element	Mulliken
1	O	-0.174
2	O	-0.172
3	H	0.346

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

using model chemistry: B1B95/6-31G(2df,p)

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
	-1.664	-1.404	0.000	2.178
CHELPG
AIM
ESP

	x	y	z
x	1.250	0.245	0.000
y	0.245	2.142	0.000
z	0.000	0.000	0.940

<r²>	14.828
(<r²>)^1/2	3.851

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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