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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	-296.911397
Energy at 298.15K	-296.911348
HF Energy	-296.844151
Nuclear repulsion energy	26.752848

Atom	x (Å)	y (Å)	z (Å)
Al1	0.000	0.000	0.630
N2	0.000	0.000	-1.170

	Al1	N2
Al1		1.8000
N2	1.8000

	hartrees
Energy at 0K	-296.880365
Energy at 298.15K	-296.880390
HF Energy	-296.775016
Nuclear repulsion energy	28.972977

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

using model chemistry: B2PLYP/cc-pVTZ

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		1.6788
N2	1.6788

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Al	0.373
2	N	-0.373

	x	y	z	Total
	0.000	0.000	4.254	4.254
CHELPG
AIM
ESP

<r²>	23.342
(<r²>)^1/2	4.831

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)