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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	-25.238522
Energy at 298.15K	-25.237295
HF Energy	-25.238522
Nuclear repulsion energy	2.111374

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.209
H2	0.000	0.000	-1.044

	B1	H2
B1		1.2532
H2	1.2532

Number	Element	Mulliken	CHELPG	AIM	ESP
1	B	0.014
2	H	-0.014

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

using model chemistry: PBEPBEultrafine/TZVP

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	-25.204076
Energy at 298.15K	-25.202849
HF Energy	-25.204076
Nuclear repulsion energy	2.199687

<r²>	6.316
(<r²>)^1/2	2.513

	B1	H2
B1		1.2028
H2	1.2028

<r²>	6.055
(<r²>)^1/2	2.461

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)