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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	-361.822608
Energy at 298.15K	-361.821766
HF Energy	-361.822608
Nuclear repulsion energy	23.512257

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.266
P2	0.000	0.000	0.422

	B1	P2
B1		1.6880
P2	1.6880

Number	Element	Mulliken	CHELPG	AIM	ESP
1	B	-0.139
2	P	0.139

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

using model chemistry: B3LYP/STO-3G

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	-361.803593
Energy at 298.15K	-361.802770
HF Energy	-361.803593
Nuclear repulsion energy	24.912621

<r²>	20.326
(<r²>)^1/2	4.508

	B1	P2
B1		1.5931
P2	1.5931

<r²>	18.531
(<r²>)^1/2	4.305

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

using model chemistry: B3LYP/STO-3G

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)