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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	-69.243761
Energy at 298.15K	-69.242781
HF Energy	-69.243761
Nuclear repulsion energy	9.174853

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-1.028
N2	0.000	0.000	0.587

	Be1	N2
Be1		1.6150
N2	1.6150

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Be	0.178
2	N	-0.178

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-69.241124
Energy at 298.15K	-69.240182
HF Energy	-69.241124
Nuclear repulsion energy	9.882018

<r²>	14.504
(<r²>)^1/2	3.808

	Be1	N2
Be1		1.4994
N2	1.4994

<r²>	12.320
(<r²>)^1/2	3.510

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

State 1 (4Σ)

State 2 (2Π)

State 1 (⁴Σ)

State 2 (²Π)