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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	³Π
2	1	yes	C*V	¹Σ

	hartrees
Energy at 0K	-12.494747
Energy at 298.15K	-12.493547
HF Energy	-12.494747
Nuclear repulsion energy	5.843798

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.792
N2	0.000	0.000	0.566

	B1	N2
B1		1.3583
N2	1.3583

Number	Element	Mulliken	CHELPG	AIM	ESP
1	B	0.090
2	N	-0.090

All results from a given calculation for BN (boron nitride)

using model chemistry: B3LYP/CEP-121G

States and conformations

State 1 (³Π)

State 2 (¹Σ)

	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	-12.462522
Energy at 298.15K	-12.461328
HF Energy	-12.462522
Nuclear repulsion energy	6.127966

<r²>	10.646
(<r²>)^1/2	3.263

	B1	N2
B1		1.2953
N2	1.2953

<r²>	9.771
(<r²>)^1/2	3.126

All results from a given calculation for BN (boron nitride)

using model chemistry: B3LYP/CEP-121G

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)