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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	³Π
2	1	yes	C*V	¹Σ

	hartrees
Energy at 0K	-363.955587
Energy at 298.15K	-363.954710
HF Energy	-363.955587
Nuclear repulsion energy	22.132160

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.345
P2	0.000	0.000	0.448

	B1	P2
B1		1.7932
P2	1.7932

Number	Element	Mulliken	CHELPG	AIM	ESP
1	B	-0.151
2	P	0.151

All results from a given calculation for BP (Boron monophosphide)

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

State 1 (³Π)

State 2 (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	-363.938554
Energy at 298.15K	-363.937712
HF Energy	-363.938554
Nuclear repulsion energy	23.418388

<r²>	24.399
(<r²>)^1/2	4.940

	B1	P2
B1		1.6947
P2	1.6947

<r²>	22.282
(<r²>)^1/2	4.720

All results from a given calculation for BP (Boron monophosphide)

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)