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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	³Σ
4	1	yes	C*V	¹Σ

	hartrees
Energy at 0K	-8.258548
Energy at 298.15K	-8.258869
HF Energy	-8.258548
Nuclear repulsion energy	3.269164

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	0.792
P2	0.000	0.000	-1.636

	Ga1	P2
Ga1		2.4280
P2	2.4280

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ga	0.293
2	P	-0.293

All results from a given calculation for GaP (Gallium monophosphide)

using model chemistry: HF/LANL2DZ

States and conformations

State 1 (³Σ)

State 2 (³Π)

State 3 (¹Π)

State 4 (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	-8.185506
Energy at 298.15K	-8.185954
HF Energy	-8.185506
Nuclear repulsion energy	3.592948

<r²>	30.979
(<r²>)^1/2	5.566

	Ga1	P2
Ga1		2.2092
P2	2.2092

<r²>	27.776
(<r²>)^1/2	5.270

All results from a given calculation for GaP (Gallium monophosphide)

using model chemistry: HF/LANL2DZ

States and conformations

State 1 (3Σ)

State 2 (3Π)

State 3 (1Π)

State 4 (1Σ)

State 1 (³Σ)

State 2 (³Π)

State 3 (¹Π)

State 4 (¹Σ)