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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	-295.344503
Energy at 298.15K	-295.344445
HF Energy	-295.344503
Nuclear repulsion energy	26.011964

Atom	x (Å)	y (Å)	z (Å)
Al1	0.000	0.000	0.648
N2	0.000	0.000	-1.203

	Al1	N2
Al1		1.8513
N2	1.8513

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Al	0.393
2	N	-0.393

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

using model chemistry: B3PW91/3-21G

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	-295.298719
Energy at 298.15K	-295.298728
Nuclear repulsion energy	28.001476

<r²>	27.334
(<r²>)^1/2	5.228

	Al1	N2
Al1		1.7197
N2	1.7197

<r²>	24.583
(<r²>)^1/2	4.958

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

using model chemistry: B3PW91/3-21G

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)