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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	-25.295757
Energy at 298.15K	-25.294530
HF Energy	-25.295757
Nuclear repulsion energy	2.134811

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.207
H2	0.000	0.000	-1.033

	B1	H2
B1		1.2394
H2	1.2394

Number	Element	Mulliken	CHELPG	AIM	ESP
1	B	-0.052
2	H	0.052

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

using model chemistry: B3LYPultrafine/6-311G*

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	-25.253998
Energy at 298.15K	-25.252771
HF Energy	-25.253998
Nuclear repulsion energy	2.214239

<r²>	6.187
(<r²>)^1/2	2.487

	B1	H2
B1		1.1949
H2	1.1949

<r²>	5.934
(<r²>)^1/2	2.436

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)