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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	-296.997773
Energy at 298.15K	-296.997727
HF Energy	-296.997773
Nuclear repulsion energy	26.800869

Atom	x (Å)	y (Å)	z (Å)
Al1	0.000	0.000	0.629
N2	0.000	0.000	-1.168

	Al1	N2
Al1		1.7968
N2	1.7968

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Al	0.417
2	N	-0.417

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

using model chemistry: B3PW91/6-311G*

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	-296.953919
Energy at 298.15K	-296.953932
Nuclear repulsion energy	28.727419

<r²>	26.093
(<r²>)^1/2	5.108

	Al1	N2
Al1		1.6763
N2	1.6763

<r²>	23.583
(<r²>)^1/2	4.856

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

using model chemistry: B3PW91/6-311G*

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)