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

	hartrees
Energy at 0K	-109.491156
Energy at 298.15K	-109.491154
HF Energy	-109.491156
Nuclear repulsion energy	23.531817

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.551
N2	0.000	0.000	-0.551

	N1	N2
N1		1.1019
N2	1.1019

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

All results from a given calculation for N₂ (Nitrogen diatomic)

using model chemistry: mPW1PW91/6-31G*

States and conformations

State 1 (¹Σ_g)

State 2 (³Π)

	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	-109.233352
Energy at 298.15K
HF Energy	-109.233352
Nuclear repulsion energy	21.517553

<r²>	10.838
(<r²>)^1/2	3.292

	N1	N2
N1		1.2050
N2	1.2050

<r²>	11.635
(<r²>)^1/2	3.411

All results from a given calculation for N2 (Nitrogen diatomic)

using model chemistry: mPW1PW91/6-31G*

States and conformations

State 1 (1Σg)

State 2 (3Π)

All results from a given calculation for N₂ (Nitrogen diatomic)

State 1 (¹Σ_g)

State 2 (³Π)