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

	hartrees
Energy at 0K	-61.944926
Energy at 298.15K
HF Energy	-61.816713
Nuclear repulsion energy	5.830328

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.334
N2	0.000	0.000	0.572

	Li1	N2
Li1		1.9060
N2	1.9060

Number	Element	Mulliken	CHELPG	AIM	ESP
1	3	0.000	0.000	-1.334
2	7	0.000	0.000	0.572

All results from a given calculation for LiN (Lithium Nitride)

using model chemistry: CCD/6-31+G**

States and conformations

State 1 (³Σ)

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	-61.879742
Energy at 298.15K	-61.879711
Nuclear repulsion energy	5.951871

<r²>	11.819
(<r²>)^1/2	3.438

	Li1	N2
Li1		1.8671
N2	1.8671

All results from a given calculation for LiN (Lithium Nitride)

using model chemistry: CCD/6-31+G**

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)