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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	-296.334295
Energy at 298.15K	-296.334212
HF Energy	-296.232415
Nuclear repulsion energy	25.236789

Atom	x (Å)	y (Å)	z (Å)
Al1	0.000	0.000	0.668
N2	0.000	0.000	-1.240

	Al1	N2
Al1		1.9081
N2	1.9081

	hartrees
Energy at 0K	-296.268909
Energy at 298.15K	-296.268873
Nuclear repulsion energy	27.479724

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

using model chemistry: CID/6-31G

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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	Al1	N2
Al1		1.7524
N2	1.7524

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

using model chemistry: CID/6-31G

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)