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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	-77.332469
Energy at 298.15K	-77.333463
HF Energy	-77.332469
Nuclear repulsion energy	24.227272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	681	658	0.00
2	A₂"	126	121	136.99
3	E'	895	865	81.89
3	E'	895	865	81.93
4	E'	204	197	33.29
4	E'	204	197	33.27

Atom	x (Å)	y (Å)
N1	0.000	0.000
Li2	0.000	1.717
Li3	1.487	-0.858
Li4	-1.487	-0.858

	N1	Li2	Li3	Li4
N1		1.7165	1.7165	1.7165
Li2	1.7165		2.9731	2.9731
Li3	1.7165	2.9731		2.9731
Li4	1.7165	2.9731	2.9731

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

using model chemistry: B3LYP/cc-pVTZ

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	681	658	0.00
2	A₁	125	121	137.03
3	E	895	865	81.89
3	E	895	865	81.92
4	E	204	197	33.30
4	E	204	197	33.27

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.001
Li2	0.000	1.716	-0.001
Li3	1.486	-0.858	-0.001
Li4	-1.486	-0.858	-0.001

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	0.060
2	Li	-0.020
3	Li	-0.020
4	Li	-0.020

<r²>	32.481
(<r²>)^1/2	5.699

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: B3LYP/cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (C3V)

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