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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	-25.277065
Energy at 298.15K	-25.275838
HF Energy	-25.277065
Nuclear repulsion energy	2.120600

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.208
H2	0.000	0.000	-1.040

	B1	H2
B1		1.2477
H2	1.2477

Number	Element	Mulliken	CHELPG	AIM	ESP
1	B	0.022
2	H	-0.022

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

using model chemistry: M06-2X/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	-25.231381
Energy at 298.15K	-25.230154
HF Energy	-25.231381
Nuclear repulsion energy	2.195080

<r²>	6.126
(<r²>)^1/2	2.475

	B1	H2
B1		1.2054
H2	1.2054

<r²>	5.926
(<r²>)^1/2	2.434

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

using model chemistry: M06-2X/cc-pVDZ

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)