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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	³Π
2	1	yes	C*V	¹Σ

	hartrees
Energy at 0K	-296.854884
Energy at 298.15K	-296.854832
HF Energy	-296.799864
Nuclear repulsion energy	26.688280

Atom	x (Å)	y (Å)	z (Å)
Al1	0.000	0.000	0.632
N2	0.000	0.000	-1.173

	Al1	N2
Al1		1.8044
N2	1.8044

	hartrees
Energy at 0K	-296.823905
Energy at 298.15K
HF Energy	-296.730635
Nuclear repulsion energy	28.918926

All results from a given calculation for AlN (Aluminum nitride)

using model chemistry: B2PLYP/6-31G*

States and conformations

State 1 (³Π)

State 2 (¹Σ)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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	Al1	N2
Al1		1.6652
N2	1.6652

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Al	0.446
2	N	-0.446

<r²>	23.375
(<r²>)^1/2	4.835

All results from a given calculation for AlN (Aluminum nitride)

using model chemistry: B2PLYP/6-31G*

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)