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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	-583.454450
Energy at 298.15K	-583.454513
HF Energy	-583.454450
Nuclear repulsion energy	46.489254

Atom	x (Å)	y (Å)	z (Å)
Al1	0.000	0.000	-1.189
P2	0.000	0.000	1.031

	Al1	P2
Al1		2.2196
P2	2.2196

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Al	0.221
2	P	-0.221

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

using model chemistry: HSEh1PBE/6-31G*

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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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
You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-583.422156
Energy at 298.15K	-583.422300
HF Energy	-583.422156
Nuclear repulsion energy	49.620210

<r²>	50.572
(<r²>)^1/2	7.111

<r²>	50.572
(<r²>)^1/2	7.111

	Al1	P2
Al1		2.0796
P2	2.0796

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

State 1 (3Σ)

State 2 (3Π)

State 3 (1Σ)

State 1 (³Σ)

State 2 (³Π)

State 3 (¹Σ)