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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	-69.338318
Energy at 298.15K	-69.337338
HF Energy	-69.338318
Nuclear repulsion energy	9.183837

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-1.027
N2	0.000	0.000	0.587

	Be1	N2
Be1		1.6134
N2	1.6134

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Be	0.066
2	N	-0.066

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

using model chemistry: B3LYP/aug-cc-pVDZ

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	-69.325465
Energy at 298.15K	-69.324518
HF Energy	-69.325465
Nuclear repulsion energy	9.884658

<r²>	14.432
(<r²>)^1/2	3.799

	Be1	N2
Be1		1.4990
N2	1.4990

<r²>	12.331
(<r²>)^1/2	3.512

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

State 1 (4Σ)

State 2 (2Π)

State 1 (⁴Σ)

State 2 (²Π)