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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	-150.304578
Energy at 298.15K	-150.304573
HF Energy	-150.304578
Nuclear repulsion energy	27.914672

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.607
O2	0.000	0.000	-0.607

	O1	O2
O1		1.2132
O2	1.2132

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: B97D3/6-311+G(3df,2p)

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-150.241022
Energy at 298.15K	-150.241017
HF Energy	-150.241022
Nuclear repulsion energy	27.923237

<r²>	12.249
(<r²>)^1/2	3.500

	O1	O2
O1		1.2129
O2	1.2129

<r²>	12.314
(<r²>)^1/2	3.509

	O1	O2
O1		1.2129
O2	1.2129

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

using model chemistry: B97D3/6-311+G(3df,2p)

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^-)