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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	-25.255804
Energy at 298.15K	-25.254577
HF Energy	-25.232145
Nuclear repulsion energy	2.139606

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.206
H2	0.000	0.000	-1.030

	B1	H2
B1		1.2354
H2	1.2354

Number	Element	Mulliken	CHELPG	AIM	ESP
1	B	-0.004
2	H	0.004

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

using model chemistry: B2PLYP/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	-25.214496
Energy at 298.15K	-25.213270
HF Energy	-25.198891
Nuclear repulsion energy	2.223882

<r²>	5.908
(<r²>)^1/2	2.431

	B1	H2
B1		1.1898
H2	1.1898

<r²>	5.630
(<r²>)^1/2	2.373

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

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)