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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	-361.828569
Energy at 298.15K	-361.827731
HF Energy	-361.828569
Nuclear repulsion energy	23.630686

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.260
P2	0.000	0.000	0.420

	B1	P2
B1		1.6795
P2	1.6795

Number	Element	Mulliken	CHELPG	AIM	ESP
1	B	-0.134
2	P	0.134

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

using model chemistry: mPW1PW91/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	-361.804428
Energy at 298.15K	-361.803608
HF Energy	-361.804428
Nuclear repulsion energy	25.034535

<r²>	20.194
(<r²>)^1/2	4.494

	B1	P2
B1		1.5853
P2	1.5853

<r²>	18.420
(<r²>)^1/2	4.292

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)