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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	-77.264417
Energy at 298.15K	-77.265348
HF Energy	-77.264417
Nuclear repulsion energy	24.117076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	674	649	0.00
2	A₂"	103	99	109.16
3	E'	885	852	82.06
3	E'	885	852	81.92
4	E'	202	195	28.91
4	E'	202	195	28.94

Atom	x (Å)	y (Å)
N1	0.000	0.000
Li2	0.000	1.724
Li3	1.493	-0.862
Li4	-1.493	-0.862

	N1	Li2	Li3	Li4
N1		1.7244	1.7244	1.7244
Li2	1.7244		2.9867	2.9867
Li3	1.7244	2.9867		2.9867
Li4	1.7244	2.9867	2.9867

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

using model chemistry: B3PW91/6-311G*

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	674	649	0.00
2	A₁	102	99	109.27
3	E	885	852	82.06
3	E	885	852	81.93
4	E	202	195	28.93
4	E	202	195	28.96

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.001
Li2	0.000	1.724	-0.001
Li3	1.493	-0.862	-0.001
Li4	-1.493	-0.862	-0.001

	N1	Li2	Li3	Li4
N1		1.7242	1.7242	1.7242
Li2	1.7242		2.9864	2.9864
Li3	1.7242	2.9864		2.9864
Li4	1.7242	2.9864	2.9864

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	-0.656
2	Li	0.219
3	Li	0.219
4	Li	0.219

<r²>	32.562
(<r²>)^1/2	5.706

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: B3PW91/6-311G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (C3V)

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