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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	-366.029002
Energy at 298.15K	-366.028150
HF Energy	-366.029002
Nuclear repulsion energy	22.853986

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.302
P2	0.000	0.000	0.434

	B1	P2
B1		1.7366
P2	1.7366

Number	Element	Mulliken	CHELPG	AIM	ESP
1	B	-0.061
2	P	0.061

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

using model chemistry: wB97X-D/6-311G*

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	-365.999103
Energy at 298.15K	-365.998269
HF Energy	-365.999103
Nuclear repulsion energy	24.031038

<r²>	23.570
(<r²>)^1/2	4.855

	B1	P2
B1		1.6515
P2	1.6515

<r²>	21.676
(<r²>)^1/2	4.656

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

using model chemistry: wB97X-D/6-311G*

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)