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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	-76.721354
Energy at 298.15K	-76.722379
HF Energy	-76.721354
Nuclear repulsion energy	23.868646

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	706	678	0.00
2	A₂"	115	111	92.31
3	E'	920	883	81.22
3	E'	920	883	80.92
4	E'	217	208	27.28
4	E'	217	208	27.22

Atom	x (Å)	y (Å)
N1	0.000	0.000
Li2	0.000	1.742
Li3	1.509	-0.871
Li4	-1.509	-0.871

	N1	Li2	Li3	Li4
N1		1.7423	1.7423	1.7423
Li2	1.7423		3.0178	3.0178
Li3	1.7423	3.0178		3.0178
Li4	1.7423	3.0178	3.0178

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

using model chemistry: PBE1PBE/3-21G*

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	706	678	0.00
2	A₁	115	110	92.44
3	E	920	883	81.21
3	E	920	883	80.91
4	E	217	208	27.30
4	E	217	208	27.24

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.001
Li2	0.000	1.742	-0.000
Li3	1.509	-0.871	-0.000
Li4	-1.509	-0.871	-0.000

	N1	Li2	Li3	Li4
N1		1.7421	1.7421	1.7421
Li2	1.7421		3.0174	3.0174
Li3	1.7421	3.0174		3.0174
Li4	1.7421	3.0174	3.0174

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	-0.658
2	Li	0.219
3	Li	0.219
4	Li	0.219

<r²>	33.775
(<r²>)^1/2	5.812

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: PBE1PBE/3-21G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (C3V)

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