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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	-296.263561
Energy at 298.15K	-296.263505
HF Energy	-296.263561
Nuclear repulsion energy	26.477795

Atom	x (Å)	y (Å)	z (Å)
Al1	0.000	0.000	0.637
N2	0.000	0.000	-1.182

	Al1	N2
Al1		1.8187
N2	1.8187

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Al	0.350
2	N	-0.350

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

using model chemistry: HF/6-31G(2df,p)

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	-296.156900
Energy at 298.15K	-296.156869
Nuclear repulsion energy	28.012326

<r²>	26.736
(<r²>)^1/2	5.171

	Al1	N2
Al1		1.7191
N2	1.7191

<r²>	24.390
(<r²>)^1/2	4.939

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)