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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	-150.380944
Energy at 298.15K	-150.380940
HF Energy	-150.380944
Nuclear repulsion energy	28.086358

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.603
O2	0.000	0.000	-0.603

	O1	O2
O1		1.2058
O2	1.2058

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: B3LYP/cc-pVTZ

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
You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-150.319228
Energy at 298.15K	-150.319224
HF Energy	-150.319228
Nuclear repulsion energy	28.075315

<r²>	12.119
(<r²>)^1/2	3.481

	O1	O2
O1		1.2063
O2	1.2063

<r²>	12.161
(<r²>)^1/2	3.487

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

using model chemistry: B3LYP/cc-pVTZ

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)