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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D*H	³Σ_g
2	1	yes	D*H	¹Δ_g

	hartrees
Energy at 0K	-149.961780
Energy at 298.15K	-149.961775
HF Energy	-149.610728
Nuclear repulsion energy	27.544723

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.615
O2	0.000	0.000	-0.615

	O1	O2
O1		1.2293
O2	1.2293

	hartrees
Energy at 0K	-149.912783
Energy at 298.15K	-149.912774
HF Energy	-149.521501
Nuclear repulsion energy	27.192993

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

using model chemistry: CCSD(T)/6-31G*

States and conformations

State 1 (³Σ_g)

State 2 (¹Δ_g)

	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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	O1	O2
O1		1.2452
O2	1.2452

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

using model chemistry: CCSD(T)/6-31G*

States and conformations

State 1 (3Σg)

State 2 (1Δg)

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

State 1 (³Σ_g)

State 2 (¹Δ_g)