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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	-3.230272
Energy at 298.15K	-3.229045
HF Energy	-3.230272
Nuclear repulsion energy	1.252652

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.317
H2	0.000	0.000	-0.951

	B1	H2
B1		1.2673
H2	1.2673

Number	Element	Mulliken	CHELPG	AIM	ESP
1	B	0.054
2	H	-0.054

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

using model chemistry: B3LYP/CEP-121G

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	-3.192466
Energy at 298.15K	-3.191239
HF Energy	-3.192466
Nuclear repulsion energy	1.311423

<r²>	6.205
(<r²>)^1/2	2.491

	B1	H2
B1		1.2105
H2	1.2105

<r²>	5.875
(<r²>)^1/2	2.424

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

using model chemistry: B3LYP/CEP-121G

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)