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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	-25.088176
Energy at 298.15K	-25.086949
HF Energy	-25.088176
Nuclear repulsion energy	2.109911

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.209
H2	0.000	0.000	-1.045

	B1	H2
B1		1.2540
H2	1.2540

Number	Element	Mulliken	CHELPG	AIM	ESP
1	B	0.060
2	H	-0.060

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

using model chemistry: LSDA/aug-cc-pVTZ

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	-25.050717
Energy at 298.15K	-25.049490
HF Energy	-25.050717
Nuclear repulsion energy	2.198532

<r²>	6.367
(<r²>)^1/2	2.523

	B1	H2
B1		1.2035
H2	1.2035

<r²>	6.112
(<r²>)^1/2	2.472

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

using model chemistry: LSDA/aug-cc-pVTZ

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)