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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	-25.230303
Energy at 298.15K	-25.229076
HF Energy	-25.230303
Nuclear repulsion energy	2.094623

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.211
H2	0.000	0.000	-1.053

	B1	H2
B1		1.2632
H2	1.2632

Number	Element	Mulliken	CHELPG	AIM	ESP
1	B	-0.016
2	H	0.016

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-25.195286
Energy at 298.15K	-25.194059
HF Energy	-25.195286
Nuclear repulsion energy	2.196688

<r²>	5.969
(<r²>)^1/2	2.443

	B1	H2
B1		1.2045
H2	1.2045

<r²>	5.666
(<r²>)^1/2	2.380

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)