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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	-25.129973
Energy at 298.15K	-25.128746
HF Energy	-25.129973
Nuclear repulsion energy	2.163920

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.204
H2	0.000	0.000	-1.019

	B1	H2
B1		1.2227
H2	1.2227

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: HF/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

	x	y	z	Total
	0.000	0.000	-1.735	1.735
CHELPG
AIM	0.000	0.000	-2.482	2.482
ESP	0.000	0.000	-1.382	1.382

	hartrees
Energy at 0K	-25.116721
Energy at 298.15K	-25.115495
HF Energy	-25.116721
Nuclear repulsion energy	2.244345

<r²>	6.239
(<r²>)^1/2	2.498

	B1	H2
B1		1.1789
H2	1.1789

<r²>	5.912
(<r²>)^1/2	2.431

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

using model chemistry: HF/cc-pVTZ

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)