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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	-366.024171
Energy at 298.15K	-366.023319
HF Energy	-366.024171
Nuclear repulsion energy	22.687201

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.312
P2	0.000	0.000	0.437

	B1	P2
B1		1.7494
P2	1.7494

Number	Element	Mulliken	CHELPG	AIM	ESP
1	B	-0.057
2	P	0.057

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

using model chemistry: wB97X-D/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	-365.991937
Energy at 298.15K	-365.991102
HF Energy	-365.991937
Nuclear repulsion energy	23.802900

<r²>	23.461
(<r²>)^1/2	4.844

	B1	P2
B1		1.6674
P2	1.6674

<r²>	21.593
(<r²>)^1/2	4.647

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)