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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	-294.756314
Energy at 298.15K	-294.756279
HF Energy	-294.653174
Nuclear repulsion energy	25.675960

Atom	x (Å)	y (Å)	z (Å)
Al1	0.000	0.000	0.656
N2	0.000	0.000	-1.219

	Al1	N2
Al1		1.8755
N2	1.8755

	hartrees
Energy at 0K	-294.701966
Energy at 298.15K	-294.701954
Nuclear repulsion energy	27.767111

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

using model chemistry: CCD/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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	Al1	N2
Al1		1.7343
N2	1.7343

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

using model chemistry: CCD/3-21G

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)