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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	¹Σ
2	1	yes	C*V	³Π

	hartrees
Energy at 0K	-25.262280
Energy at 298.15K	-25.261053
HF Energy	-25.240289
Nuclear repulsion energy	2.152624

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.205
H2	0.000	0.000	-1.024

	B1	H2
B1		1.2291
H2	1.2291

Number	Element	Mulliken	CHELPG	AIM	ESP
1	B	0.050
2	H	-0.050

All results from a given calculation for BH (Boron monohydride)

using model chemistry: B2PLYP/TZVP

States and conformations

State 1 (¹Σ)

State 2 (³Π)

	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	-25.221158
Energy at 298.15K	-25.219931
HF Energy	-25.206666
Nuclear repulsion energy	2.225510

<r²>	6.245
(<r²>)^1/2	2.499

	B1	H2
B1		1.1889
H2	1.1889

<r²>	5.970
(<r²>)^1/2	2.443

All results from a given calculation for BH (Boron monohydride)

using model chemistry: B2PLYP/TZVP

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)