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	hartrees
Energy at 0K	-49.250788
Energy at 298.15K	-49.248347
HF Energy	-49.039421
Nuclear repulsion energy	7.951627

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.832
B2	0.000	0.000	-0.832

	B1	B2
B1		1.6633
B2	1.6633

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

using model chemistry: QCISD(TQ)/aug-cc-pVDZ

States and conformations

State 1 (³Σ_g)

State 2 (¹Σ_g)

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

using model chemistry: QCISD(TQ)/aug-cc-pVDZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

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

State 1 (³Σ_g)

State 2 (¹Σ_g)