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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D*H	¹Σ_g
2	1	yes	D*H	³Π

	hartrees
Energy at 0K	-109.568429
Energy at 298.15K	-109.568426
HF Energy	-109.568429
Nuclear repulsion energy	23.758698

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.546
N2	0.000	0.000	-0.546

	N1	N2
N1		1.0914
N2	1.0914

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	0.000
2	N	0.000

All results from a given calculation for N₂ (Nitrogen diatomic)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

State 1 (¹Σ_g)

State 2 (³Π)

	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	-109.306805
Energy at 298.15K
HF Energy	-109.306805
Nuclear repulsion energy	21.570822

<r²>	10.829
(<r²>)^1/2	3.291

	N1	N2
N1		1.2021
N2	1.2021

<r²>	11.710
(<r²>)^1/2	3.422

All results from a given calculation for N2 (Nitrogen diatomic)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

State 1 (1Σg)

State 2 (3Π)

All results from a given calculation for N₂ (Nitrogen diatomic)

State 1 (¹Σ_g)

State 2 (³Π)