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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	-2252.826354
Energy at 298.15K	-2252.826750
HF Energy	-2252.826354
Nuclear repulsion energy	102.115049

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	0.786
P2	0.000	0.000	-1.624

	Ga1	P2
Ga1		2.4097
P2	2.4097

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ga	0.433
2	P	-0.433

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

using model chemistry: HF/3-21G

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	-2252.757034
Energy at 298.15K	-2252.757487
HF Energy	-2252.757034
Nuclear repulsion energy	111.090814

<r²>	78.782
(<r²>)^1/2	8.876

	Ga1	P2
Ga1		2.2150
P2	2.2150

<r²>	68.903
(<r²>)^1/2	8.301

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

using model chemistry: HF/3-21G

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)