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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	-77.178542
Energy at 298.15K	-77.179388
HF Energy	-77.178542
Nuclear repulsion energy	23.997191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	660	652	0.00
2	A₂"	83	82	85.00
3	E'	862	851	29.09
3	E'	862	851	28.95
4	E'	191	189	12.96
4	E'	191	189	12.92

Atom	x (Å)	y (Å)
N1	0.000	0.000
Li2	0.000	1.727
Li3	1.496	-0.863
Li4	-1.496	-0.863

	N1	Li2	Li3	Li4
N1		1.7269	1.7269	1.7269
Li2	1.7269		2.9911	2.9911
Li3	1.7269	2.9911		2.9911
Li4	1.7269	2.9911	2.9911

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

using model chemistry: PBEPBE/Def2TZVPP

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	660	652	0.00
2	A₁	83	82	84.93
3	E	861	851	29.09
3	E	861	851	28.95
4	E	191	189	12.95
4	E	191	189	12.91

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.094
Li2	0.000	1.728	-0.073
Li3	1.496	-0.864	-0.073
Li4	-1.496	-0.864	-0.073

	N1	Li2	Li3	Li4
N1		1.7360	1.7360	1.7360
Li2	1.7360		2.9930	2.9930
Li3	1.7360	2.9930		2.9930
Li4	1.7360	2.9930	2.9930

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	-1.258
2	Li	0.419
3	Li	0.419
4	Li	0.419

<r²>	33.283
(<r²>)^1/2	5.769

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li2	N1	Li3	119.094		Li2	N1	Li4	119.094
Li3	N1	Li4	119.094

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (D3H)

Conformer 2 (C3V)

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