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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	-296.290142
Energy at 298.15K	-296.290075
HF Energy	-296.290142
Nuclear repulsion energy	26.177905

Atom	x (Å)	y (Å)	z (Å)
Al1	0.000	0.000	0.644
N2	0.000	0.000	-1.196

	Al1	N2
Al1		1.8395
N2	1.8395

	hartrees
Energy at 0K	-296.183647
Energy at 298.15K	-296.183609
HF Energy	-296.183647
Nuclear repulsion energy	27.703654

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

using model chemistry: HF/TZVP

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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	Al1	N2
Al1		1.7382
N2	1.7382

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Al	0.536
2	N	-0.536

	x	y	z	Total
	0.000	0.000	3.654	3.654
CHELPG
AIM
ESP

<r²>	24.872
(<r²>)^1/2	4.987

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

using model chemistry: HF/TZVP

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)