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	hartrees
Energy at 0K	-150.352098
Energy at 298.15K	-150.352095
HF Energy	-150.352098
Nuclear repulsion energy	28.414374

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.596
O2	0.000	0.000	-0.596

	O1	O2
O1		1.1919
O2	1.1919

Number	Element	Mulliken	CHELPG	AIM	ESP
1	O	0.000
2	O	0.000

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

All results from a given calculation for O₂ (Oxygen diatomic)

using model chemistry: B1B95/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
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<r²>	12.026
(<r²>)^1/2	3.468

All results from a given calculation for O2 (Oxygen diatomic)

using model chemistry: B1B95/aug-cc-pVQZ

States and conformations

All results from a given calculation for O₂ (Oxygen diatomic)