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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3H	¹A^'
1	2	no	C3V	¹A₁

	hartrees
Energy at 0K	-77.325410
Energy at 298.15K	-77.326379
HF Energy	-77.325410
Nuclear repulsion energy	24.158556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	677	654	0.00
2	A₂"	123	119	119.24
3	E'	889	859	83.97
3	E'	889	859	83.96
4	E'	202	195	31.43
4	E'	202	195	31.43

Atom	x (Å)	y (Å)
N1	0.000	0.000
Li2	0.000	1.721
Li3	1.491	-0.861
Li4	-1.491	-0.861

	N1	Li2	Li3	Li4
N1		1.7214	1.7214	1.7214
Li2	1.7214		2.9816	2.9816
Li3	1.7214	2.9816		2.9816
Li4	1.7214	2.9816	2.9816

All results from a given calculation for Li₃N (trilithium nitride)

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (C3V)

	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
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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	677	654	0.00
2	A₁	123	119	119.30
3	E	889	859	83.97
3	E	889	859	83.96
4	E	202	195	31.44
4	E	202	195	31.44

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.001
Li2	0.000	1.721	-0.001
Li3	1.491	-0.861	-0.001
Li4	-1.491	-0.861	-0.001

	N1	Li2	Li3	Li4
N1		1.7213	1.7213	1.7213
Li2	1.7213		2.9814	2.9814
Li3	1.7213	2.9814		2.9814
Li4	1.7213	2.9814	2.9814

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li2	N1	Li3	120.000		Li2	N1	Li4	120.000
Li3	N1	Li4	120.000

Number	Element	Mulliken
1	N	-0.649
2	Li	0.216
3	Li	0.216
4	Li	0.216

<r²>	32.732
(<r²>)^1/2	5.721

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li2	N1	Li3	120.000		Li2	N1	Li4	120.000
Li3	N1	Li4	120.000

All results from a given calculation for Li3N (trilithium nitride)

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (C3V)

All results from a given calculation for Li₃N (trilithium nitride)