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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	-56.607254
Energy at 298.15K	-56.607168
HF Energy	-56.607254
Nuclear repulsion energy	5.964253

Atom	x (Å)	y (Å)	z (Å)
Al1	0.000	0.000	0.652
N2	0.000	0.000	-1.211

	Al1	N2
Al1		1.8632
N2	1.8632

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Al	0.541
2	N	-0.541

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

using model chemistry: B3LYP/LANL2DZ

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	-56.561610
Energy at 298.15K	-56.561601
Nuclear repulsion energy	6.452298

<r²>	22.450
(<r²>)^1/2	4.738

	Al1	N2
Al1		1.7223
N2	1.7223

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)