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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	-79.446550
Energy at 298.15K	-79.445354
HF Energy	-79.446550
Nuclear repulsion energy	13.961133

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.774
N2	0.000	0.000	0.553

	B1	N2
B1		1.3266
N2	1.3266

Number	Element	Mulliken	CHELPG	AIM	ESP
1	B	0.153
2	N	-0.153

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

using model chemistry: TPSSh/aug-cc-pVTZ

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	-79.414359
Energy at 298.15K	-79.413167
HF Energy	-79.414359
Nuclear repulsion energy	14.585355

<r²>	12.267
(<r²>)^1/2	3.502

	B1	N2
B1		1.2698
N2	1.2698

<r²>	11.292
(<r²>)^1/2	3.360

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)