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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
4	1	yes	D*H	¹Σ_u^-

	hartrees
Energy at 0K	-150.285595
Energy at 298.15K	-150.285593
HF Energy	-150.285595
Nuclear repulsion energy	28.251853

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.599
O2	0.000	0.000	-0.599

	O1	O2
O1		1.1988
O2	1.1988

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

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

State 1 (³Σ_g)

State 2 (¹Δ_g)

State 3 (¹Σ_g⁺)

State 4 (¹Σ_u^-)

	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

	hartrees
Energy at 0K	-150.215778
Energy at 298.15K	-150.215776
HF Energy	-150.215778
Nuclear repulsion energy	28.114954

<r²>	11.944
(<r²>)^1/2	3.456

	O1	O2
O1		1.1980
O2	1.1980

<r²>	12.246
(<r²>)^1/2	3.499

	O1	O2
O1		1.2104
O2	1.2104

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

State 1 (3Σg)

State 2 (1Δg)

State 3 (1Σg+)

State 4 (1Σu-)

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

State 1 (³Σ_g)

State 2 (¹Δ_g)

State 3 (¹Σ_g⁺)

State 4 (¹Σ_u^-)