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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	-77.170900
Energy at 298.15K	-77.171858
HF Energy	-77.170900
Nuclear repulsion energy	24.178617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	681	653	0.00
2	A₂"	107	103	119.82
3	E'	895	859	87.64
3	E'	895	859	87.54
4	E'	203	195	31.53
4	E'	203	195	31.57

Atom	x (Å)	y (Å)
N1	0.000	0.000
Li2	0.000	1.720
Li3	1.490	-0.860
Li4	-1.490	-0.860

	N1	Li2	Li3	Li4
N1		1.7200	1.7200	1.7200
Li2	1.7200		2.9791	2.9791
Li3	1.7200	2.9791		2.9791
Li4	1.7200	2.9791	2.9791

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

using model chemistry: PBE1PBE/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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	681	654	0.00
2	A₁	107	103	119.87
3	E	895	859	87.64
3	E	895	859	87.54
4	E	203	195	31.54
4	E	203	195	31.58

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.001
Li2	0.000	1.720	-0.001
Li3	1.489	-0.860	-0.001
Li4	-1.489	-0.860	-0.001

	N1	Li2	Li3	Li4
N1		1.7199	1.7199	1.7199
Li2	1.7199		2.9789	2.9789
Li3	1.7199	2.9789		2.9789
Li4	1.7199	2.9789	2.9789

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	-0.677
2	Li	0.226
3	Li	0.226
4	Li	0.226

<r²>	32.408
(<r²>)^1/2	5.693

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/6-311G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (C3V)

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