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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	³Σ
2	1	yes	C*V	³Π
3	1	yes	C*V	¹Σ

	hartrees
Energy at 0K	-580.559285
Energy at 298.15K	-580.559320
HF Energy	-580.559285
Nuclear repulsion energy	45.043098

Atom	x (Å)	y (Å)	z (Å)
Al1	0.000	0.000	-1.227
P2	0.000	0.000	1.064

	Al1	P2
Al1		2.2909
P2	2.2909

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Al	0.360
2	P	-0.360

All results from a given calculation for AlP (Aluminum monophosphide)

using model chemistry: B3PW91/3-21G

States and conformations

State 1 (³Σ)

State 2 (³Π)

State 3 (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	-580.526916
Energy at 298.15K	-580.527042
HF Energy	-580.526916
Nuclear repulsion energy	48.346224

<r²>	53.272
(<r²>)^1/2	7.299

<r²>	53.272
(<r²>)^1/2	7.299

	Al1	P2
Al1		2.1344
P2	2.1344

All results from a given calculation for AlP (Aluminum monophosphide)

using model chemistry: B3PW91/3-21G

States and conformations

State 1 (3Σ)

State 2 (3Π)

State 3 (1Σ)

State 1 (³Σ)

State 2 (³Π)

State 3 (¹Σ)