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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D*H	¹Σ_g
2	1	yes	D*H	³Π_g

	hartrees
Energy at 0K	-29.333643
Energy at 298.15K	-29.331186
HF Energy	-29.333643
Nuclear repulsion energy	3.074385

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	1.377
Be2	0.000	0.000	-1.377

	Be1	Be2
Be1		2.7540
Be2	2.7540

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

All results from a given calculation for Be₂ (Beryllium diatomic)

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

States and conformations

State 1 (¹Σ_g)

State 2 (³Π_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
You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-29.301707
Energy at 298.15K	-29.299735
HF Energy	-29.301707
Nuclear repulsion energy	4.197260

<r²>	24.699
(<r²>)^1/2	4.970

<r²>	16.870
(<r²>)^1/2	4.107

All results from a given calculation for Be2 (Beryllium diatomic)

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

States and conformations

State 1 (1Σg)

State 2 (3Πg)

All results from a given calculation for Be₂ (Beryllium diatomic)

State 1 (¹Σ_g)

State 2 (³Π_g)