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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	-25.294377
Energy at 298.15K	-25.293150
HF Energy	-25.294377
Nuclear repulsion energy	2.121967

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.208
H2	0.000	0.000	-1.039

	B1	H2
B1		1.2469
H2	1.2469

Number	Element	Mulliken	CHELPG	AIM	ESP
1	B	-0.510
2	H	0.510

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

using model chemistry: B3LYPultrafine/aug-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	-25.252575
Energy at 298.15K	-25.251348
HF Energy	-25.252575
Nuclear repulsion energy	2.198510

<r²>	6.329
(<r²>)^1/2	2.516

	B1	H2
B1		1.2035
H2	1.2035

<r²>	6.062
(<r²>)^1/2	2.462

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)