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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	-296.456326
Energy at 298.15K	-296.456260
HF Energy	-296.273347
Nuclear repulsion energy	26.088164

Atom	x (Å)	y (Å)	z (Å)
Al1	0.000	0.000	0.646
N2	0.000	0.000	-1.200

	Al1	N2
Al1		1.8459
N2	1.8459

	hartrees
Energy at 0K	-296.438947
Energy at 298.15K	-296.438946
Nuclear repulsion energy	27.749765

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

using model chemistry: QCISD/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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	Al1	N2
Al1		1.7353
N2	1.7353

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

using model chemistry: QCISD/cc-pVDZ

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)