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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	-365.860419
Energy at 298.15K	-365.859557
HF Energy	-365.860419
Nuclear repulsion energy	22.597230

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.317
P2	0.000	0.000	0.439

	B1	P2
B1		1.7563
P2	1.7563

Number	Element	Mulliken	CHELPG	AIM	ESP
1	B	-0.046
2	P	0.046

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-365.840213
Energy at 298.15K	-365.839373
HF Energy	-365.840213
Nuclear repulsion energy	23.733201

<r²>	23.772
(<r²>)^1/2	4.876

	B1	P2
B1		1.6723
P2	1.6723

<r²>	21.936
(<r²>)^1/2	4.684

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)