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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	-25.079694
Energy at 298.15K	-25.078466
HF Energy	-25.079694
Nuclear repulsion energy	2.071596

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.213
H2	0.000	0.000	-1.064

	B1	H2
B1		1.2772
H2	1.2772

Number	Element	Mulliken	CHELPG	AIM	ESP
1	B	-0.027
2	H	0.027

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

using model chemistry: LSDA/cc-pVDZ

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	-25.042248
Energy at 298.15K	-25.041021
HF Energy	-25.042248
Nuclear repulsion energy	2.168757

<r²>	6.249
(<r²>)^1/2	2.500

	B1	H2
B1		1.2200
H2	1.2200

<r²>	6.006
(<r²>)^1/2	2.451

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)