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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	-109.405297
Energy at 298.15K	-109.405294
HF Energy	-109.405297
Nuclear repulsion energy	23.218148

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.558
N2	0.000	0.000	-0.558

	N1	N2
N1		1.1168
N2	1.1168

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: PBEPBEultrafine/6-31G**

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	-109.171065
Energy at 298.15K
HF Energy	-109.171065
Nuclear repulsion energy	19.967980

<r²>	10.964
(<r²>)^1/2	3.311

	N1	N2
N1		1.2986
N2	1.2986

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

using model chemistry: PBEPBEultrafine/6-31G**

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)