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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	-297.009848
Energy at 298.15K	-297.009803
HF Energy	-297.009848
Nuclear repulsion energy	26.820367

Atom	x (Å)	y (Å)	z (Å)
Al1	0.000	0.000	0.628
N2	0.000	0.000	-1.167

	Al1	N2
Al1		1.7955
N2	1.7955

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Al	0.286
2	N	-0.286

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

using model chemistry: B3PW91/cc-pVTZ

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	-296.965037
Energy at 298.15K	-296.965050
Nuclear repulsion energy	28.732122

<r²>	26.041
(<r²>)^1/2	5.103

	Al1	N2
Al1		1.6760
N2	1.6760

<r²>	23.499
(<r²>)^1/2	4.848

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)