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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D*H	³Σ_g
2	1	yes	D*H	¹Σ_g
3	1	no	D*H	⁵Σ_u

	hartrees
Energy at 0K	-49.391091
Energy at 298.15K	-49.387746
HF Energy	-49.408478
Nuclear repulsion energy	8.178691

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.820
B2	0.000	0.000	-0.820

	B1	B2
B1		1.6407
B2	1.6407

Number	Element	Mulliken	CHELPG	AIM	ESP
1	B	0.000
2	B	0.000

All results from a given calculation for B₂ (Boron diatomic)

using model chemistry: G3B3

States and conformations

State 1 (³Σ_g)

State 2 (¹Σ_g)

State 3 (⁵Σ_u)

	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	-49.366757
Energy at 298.15K	-49.363405
HF Energy	-49.373253
Nuclear repulsion energy	8.063157

	hartrees
Energy at 0K	-49.383865
Energy at 298.15K	-49.380546
HF Energy	-49.413435
Nuclear repulsion energy	8.681240

<r²>	14.489
(<r²>)^1/2	3.807

	B1	B2
B1		1.6404
B2	1.6404

<r²>	14.486
(<r²>)^1/2	3.806

All results from a given calculation for B2 (Boron diatomic)

using model chemistry: G3B3

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 3 (5Σu)

All results from a given calculation for B₂ (Boron diatomic)

State 1 (³Σ_g)

State 2 (¹Σ_g)

State 3 (⁵Σ_u)