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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	-297.024619
Energy at 298.15K	-297.024535
HF Energy	-297.024619
Nuclear repulsion energy	25.727391

Atom	x (Å)	y (Å)	z (Å)
Al1	0.000	0.000	0.655
N2	0.000	0.000	-1.217

	Al1	N2
Al1		1.8717
N2	1.8717

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Al	0.462
2	N	-0.462

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

using model chemistry: B3LYP/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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-296.978369
Energy at 298.15K	-296.978361
Nuclear repulsion energy	27.824360

<r²>	27.606
(<r²>)^1/2	5.254

	Al1	N2
Al1		1.7307
N2	1.7307

<r²>	24.662
(<r²>)^1/2	4.966

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

using model chemistry: B3LYP/6-31G

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)