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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	-149.964820
Energy at 298.15K	-149.964811
HF Energy	-149.608179
Nuclear repulsion energy	27.300135

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.620
O2	0.000	0.000	-0.620

	O1	O2
O1		1.2403
O2	1.2403

	hartrees
Energy at 0K	-149.915493
Energy at 298.15K	-149.915475
HF Energy	-149.515973
Nuclear repulsion energy	26.776355

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

using model chemistry: MP4/6-31G*

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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	O1	O2
O1		1.2645
O2	1.2645

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

using model chemistry: MP4/6-31G*

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)