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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	-10.823502
Energy at 298.15K	-10.822521
HF Energy	-10.823502
Nuclear repulsion energy	3.288880

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-1.024
N2	0.000	0.000	0.585

	Be1	N2
Be1		1.6090
N2	1.6090

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Be	0.055
2	N	-0.055

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

using model chemistry: B3LYP/CEP-121G*

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	-10.807265
Energy at 298.15K	-10.806314
HF Energy	-10.807265
Nuclear repulsion energy	3.511274

<r²>	11.407
(<r²>)^1/2	3.377

	Be1	N2
Be1		1.5071
N2	1.5071

<r²>	9.909
(<r²>)^1/2	3.148

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

State 1 (4Σ)

State 2 (2Π)

State 1 (⁴Σ)

State 2 (²Π)