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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	-365.846893
Energy at 298.15K	-365.846030
HF Energy	-365.846893
Nuclear repulsion energy	22.422627

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.328
P2	0.000	0.000	0.443

	B1	P2
B1		1.7700
P2	1.7700

Number	Element	Mulliken	CHELPG	AIM	ESP
1	B	-0.214
2	P	0.214

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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	-365.825587
Energy at 298.15K	-365.824748
HF Energy	-365.825587
Nuclear repulsion energy	23.534688

<r²>	23.984
(<r²>)^1/2	4.897

	B1	P2
B1		1.6864
P2	1.6864

<r²>	22.149
(<r²>)^1/2	4.706

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)