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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	-77.178083
Energy at 298.15K	-77.178914
HF Energy	-77.178083
Nuclear repulsion energy	24.043890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	657	653	0.00
2	A₂"	79	79	97.60
3	E'	863	857	32.65
3	E'	863	857	32.67
4	E'	186	185	17.66
4	E'	186	185	17.72

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		1.7296	1.7296	1.7296
Li2	1.7296		2.9958	2.9958
Li3	1.7296	2.9958		2.9958
Li4	1.7296	2.9958	2.9958

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

using model chemistry: PBEPBE/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	657	653	0.00
2	A₁	80	79	97.51
3	E	863	857	32.65
3	E	862	857	32.67
4	E	187	185	17.65
4	E	186	185	17.70

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.002
Li2	0.000	1.730	-0.001
Li3	1.498	-0.865	-0.001
Li4	-1.498	-0.865	-0.001

	N1	Li2	Li3	Li4
N1		1.7298	1.7298	1.7298
Li2	1.7298		2.9962	2.9962
Li3	1.7298	2.9962		2.9962
Li4	1.7298	2.9962	2.9962

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	0.094
2	Li	-0.031
3	Li	-0.031
4	Li	-0.031

<r²>	33.321
(<r²>)^1/2	5.772

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: PBEPBE/cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (C3V)

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