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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	-297.048068
Energy at 298.15K	-297.048001
HF Energy	-297.048068
Nuclear repulsion energy	26.374832

Atom	x (Å)	y (Å)	z (Å)
Al1	0.000	0.000	0.639
N2	0.000	0.000	-1.187

	Al1	N2
Al1		1.8258
N2	1.8258

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Al	0.552
2	N	-0.552

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

using model chemistry: B1B95/aug-cc-pVDZ

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	-297.001997
Energy at 298.15K	-297.001995
Nuclear repulsion energy	28.365680

<r²>	26.684
(<r²>)^1/2	5.166

	Al1	N2
Al1		1.6977
N2	1.6977

<r²>	23.958
(<r²>)^1/2	4.895

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)