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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	-77.265372
Energy at 298.15K	-77.266393
HF Energy	-77.265372
Nuclear repulsion energy	23.915417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	662	631	0.00
2	A₂"	138	131	124.23
3	E'	879	837	122.43
3	E'	879	837	122.26
4	E'	216	205	35.56
4	E'	216	205	35.35

Atom	x (Å)	y (Å)
N1	0.000	0.000
Li2	0.000	1.730
Li3	1.498	-0.865
Li4	-1.498	-0.865

	N1	Li2	Li3	Li4
N1		1.7299	1.7299	1.7299
Li2	1.7299		2.9963	2.9963
Li3	1.7299	2.9963		2.9963
Li4	1.7299	2.9963	2.9963

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

using model chemistry: wB97X-D/6-31+G**

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	662	631	0.00
2	A₁	138	131	124.25
3	E	879	837	122.42
3	E	879	837	122.26
4	E	216	205	35.56
4	E	216	205	35.35

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.082
Li2	0.000	1.731	-0.064
Li3	1.500	-0.866	-0.064
Li4	-1.500	-0.866	-0.064

	N1	Li2	Li3	Li4
N1		1.7376	1.7376	1.7376
Li2	1.7376		2.9990	2.9990
Li3	1.7376	2.9990		2.9990
Li4	1.7376	2.9990	2.9990

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	0.206
2	Li	-0.069
3	Li	-0.069
4	Li	-0.069

<r²>	33.072
(<r²>)^1/2	5.751

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li2	N1	Li3	119.306		Li2	N1	Li4	119.306
Li3	N1	Li4	119.306

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

using model chemistry: wB97X-D/6-31+G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (C3V)

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