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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	-69.304351
Energy at 298.15K	-69.303371
HF Energy	-69.304351
Nuclear repulsion energy	9.152077

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-1.030
N2	0.000	0.000	0.589

	Be1	N2
Be1		1.6190
N2	1.6190

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Be	0.304
2	N	-0.304

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

using model chemistry: B3PW91/TZVP

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	-69.287098
Energy at 298.15K	-69.286148
HF Energy	-69.287098
Nuclear repulsion energy	9.777057

<r²>	14.678
(<r²>)^1/2	3.831

	Be1	N2
Be1		1.5155
N2	1.5155

<r²>	12.553
(<r²>)^1/2	3.543

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

using model chemistry: B3PW91/TZVP

States and conformations

State 1 (4Σ)

State 2 (2Π)

State 1 (⁴Σ)

State 2 (²Π)