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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	⁴Σ
2	1	yes	C*V	²Π

	hartrees
Energy at 0K	-68.897961
Energy at 298.15K	-68.896944
HF Energy	-68.897961
Nuclear repulsion energy

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-1.084
N2	0.000	0.000	0.619

	Be1	N2
Be1		1.7030
N2	1.7030

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Be	0.223
2	N	-0.223

All results from a given calculation for BeN (Beryllium mononitride)

using model chemistry: B97D3/3-21G

States and conformations

State 1 (⁴Σ)

State 2 (²Π)

	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	-68.896554
Energy at 298.15K	-68.895607
HF Energy	-68.896554
Nuclear repulsion energy

<r²>	15.304
(<r²>)^1/2	3.912

	Be1	N2
Be1		1.5432
N2	1.5432

<r²>	12.877
(<r²>)^1/2	3.588

All results from a given calculation for BeN (Beryllium mononitride)

using model chemistry: B97D3/3-21G

States and conformations

State 1 (4Σ)

State 2 (2Π)

State 1 (⁴Σ)

State 2 (²Π)