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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D*H	³Σ_g
2	1	yes	D*H	¹Σ_g⁺

	hartrees
Energy at 0K	-4779.631264
Energy at 298.15K
HF Energy	-4779.631264
Nuclear repulsion energy	262.671105

Atom	x (Å)	y (Å)	z (Å)
Se1	0.000	0.000	1.164
Se2	0.000	0.000	-1.164

	Se1	Se2
Se1		2.3289
Se2	2.3289

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

All results from a given calculation for Se₂ (Selenium diatomic)

using model chemistry: PBEPBE/3-21G

States and conformations

State 1 (³Σ_g)

State 2 (¹Σ_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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-4779.597128
Energy at 298.15K	-4779.593057
Nuclear repulsion energy	261.969655

<r²>	114.793
(<r²>)^1/2	10.714

<r²>	115.318
(<r²>)^1/2	10.739

All results from a given calculation for Se2 (Selenium diatomic)

using model chemistry: PBEPBE/3-21G

States and conformations

State 1 (3Σg)

State 2 (1Σg+)

All results from a given calculation for Se₂ (Selenium diatomic)

State 1 (³Σ_g)

State 2 (¹Σ_g⁺)