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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	-583.452305
Energy at 298.15K	-583.452373
HF Energy	-583.406524
Nuclear repulsion energy	46.540398

Atom	x (Å)	y (Å)	z (Å)
Al1	0.000	0.000	-1.188
P2	0.000	0.000	1.029

	Al1	P2
Al1		2.2172
P2	2.2172

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Al	0.317
2	P	-0.317

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

using model chemistry: B2PLYP/6-311G**

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	-583.428772
Energy at 298.15K	-583.428926
HF Energy	-583.363171
Nuclear repulsion energy	49.652593

<r²>	50.909
(<r²>)^1/2	7.135

<r²>	50.909
(<r²>)^1/2	7.135

	Al1	P2
Al1		2.0782
P2	2.0782

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

using model chemistry: B2PLYP/6-311G**

States and conformations

State 1 (3Σ)

State 2 (3Π)

State 3 (1Σ)

State 1 (³Σ)

State 2 (³Π)

State 3 (¹Σ)