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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	-25.113710
Energy at 298.15K	-25.112483
HF Energy	-25.113710
Nuclear repulsion energy	2.129165

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.207
H2	0.000	0.000	-1.036

	B1	H2
B1		1.2427
H2	1.2427

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: HF/LANL2DZ

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	-25.105002
Energy at 298.15K	-25.103776
HF Energy	-25.105002
Nuclear repulsion energy	2.227229

<r²>	6.302
(<r²>)^1/2	2.510

	B1	H2
B1		1.1880
H2	1.1880

<r²>	5.969
(<r²>)^1/2	2.443

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

using model chemistry: HF/LANL2DZ

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)