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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	-583.759473
Energy at 298.15K	-583.759527
HF Energy	-583.759473
Nuclear repulsion energy	46.255462

Atom	x (Å)	y (Å)	z (Å)
Al1	0.000	0.000	-1.195
P2	0.000	0.000	1.036

	Al1	P2
Al1		2.2309
P2	2.2309

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Al	0.174
2	P	-0.174

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

using model chemistry: B3LYP/aug-cc-pVTZ

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	-583.729107
Energy at 298.15K	-583.729237
HF Energy	-583.729107
Nuclear repulsion energy	49.338278

<r²>	50.989
(<r²>)^1/2	7.141

<r²>	50.989
(<r²>)^1/2	7.141

	Al1	P2
Al1		2.0915
P2	2.0915

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (3Π)

State 3 (1Σ)

State 1 (³Σ)

State 2 (³Π)

State 3 (¹Σ)