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Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.609
O2	0.000	0.000	-0.609

	O1	O2
O1		1.2176
O2	1.2176

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

	x	y	z
x	0.471	0.000	0.000
y	0.000	0.471	0.000
z	0.000	0.000	1.776

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

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	-150.159128
Energy at 298.15K
HF Energy	-150.028346
Nuclear repulsion energy	27.605614

<r²>	12.156
(<r²>)^1/2	3.487

	O1	O2
O1		1.2268
O2	1.2268

<r²>	12.269
(<r²>)^1/2	3.503

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

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)