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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	-296.446752
Energy at 298.15K	-296.446686
HF Energy	-296.273393
Nuclear repulsion energy	25.960613

Atom	x (Å)	y (Å)	z (Å)
Al1	0.000	0.000	0.649
N2	0.000	0.000	-1.206

	Al1	N2
Al1		1.8549
N2	1.8549

	hartrees
Energy at 0K	-296.391620
Energy at 298.15K	-296.391603
Nuclear repulsion energy	28.142205

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

using model chemistry: CCD/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		1.7111
N2	1.7111

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

using model chemistry: CCD/cc-pVDZ

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)