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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	-3.121013
Energy at 298.15K	-3.119786
HF Energy	-3.121013
Nuclear repulsion energy	1.269874

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.313
H2	0.000	0.000	-0.938

	B1	H2
B1		1.2501
H2	1.2501

Number	Element	Mulliken	CHELPG	AIM	ESP
1	B	0.057
2	H	-0.057

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

using model chemistry: HF/CEP-31G

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	-3.110191
Energy at 298.15K	-3.108965
HF Energy	-3.110191
Nuclear repulsion energy	1.328257

<r²>	6.245
(<r²>)^1/2	2.499

	B1	H2
B1		1.1952
H2	1.1952

<r²>	5.835
(<r²>)^1/2	2.416

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

using model chemistry: HF/CEP-31G

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)