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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	-295.958042
Energy at 298.15K	-295.958014
Nuclear repulsion energy	27.134796

Atom	x (Å)	y (Å)	z (Å)
Al1	0.000	0.000	0.621
N2	0.000	0.000	-1.154

	Al1	N2
Al1		1.7747
N2	1.7747

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Al	0.370
2	N	-0.370

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

using model chemistry: LSDA/6-311G*

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-295.937925
Energy at 298.15K	-295.937946
Nuclear repulsion energy	28.941835

<r²>	0.000
(<r²>)^1/2	0.000

	Al1	N2
Al1		1.6639
N2	1.6639

<r²>	23.449
(<r²>)^1/2	4.842

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

using model chemistry: LSDA/6-311G*

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)