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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	-75.761785
Energy at 298.15K	-75.763070
HF Energy	-75.761785
Nuclear repulsion energy	24.692771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	844	689	0.00
2	A₂"	235	192	66.55
3	E'	1033	844	304.57
3	E'	1033	844	304.57
4	E'	271	221	39.64
4	E'	271	221	39.64

Atom	x (Å)	y (Å)
N1	0.000	0.000
Li2	0.000	1.684
Li3	1.459	-0.842
Li4	-1.459	-0.842

	N1	Li2	Li3	Li4
N1		1.6842	1.6842	1.6842
Li2	1.6842		2.9171	2.9171
Li3	1.6842	2.9171		2.9171
Li4	1.6842	2.9171	2.9171

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

using model chemistry: HF/STO-3G

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	844	689	0.00
2	A₁	235	192	66.56
3	E	1033	844	304.55
3	E	1033	844	304.55
4	E	271	221	39.64
4	E	271	221	39.64

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-0.000
Li2	0.000	1.684	0.000
Li3	1.459	-0.842	0.000
Li4	-1.459	-0.842	0.000

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	-0.229
2	Li	0.076
3	Li	0.076
4	Li	0.076

<r²>	31.733
(<r²>)^1/2	5.633

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: HF/STO-3G

States and conformations

Conformer 1 (D3H)

Conformer 2 (C3V)

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