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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	-76.732220
Energy at 298.15K	-76.733438
HF Energy	-76.732220
Nuclear repulsion energy	23.677635

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	704	633	0.00
2	A₂"	188	170	189.67
3	E'	907	816	249.60
3	E'	907	816	249.60
4	E'	249	224	71.40
4	E'	249	224	71.40

Atom	x (Å)	y (Å)
N1	0.000	0.000
Li2	0.000	1.756
Li3	1.521	-0.878
Li4	-1.521	-0.878

	N1	Li2	Li3	Li4
N1		1.7564	1.7564	1.7564
Li2	1.7564		3.0422	3.0422
Li3	1.7564	3.0422		3.0422
Li4	1.7564	3.0422	3.0422

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

using model chemistry: HF/LANL2DZ

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	704	633	0.00
2	A₁	189	170	189.57
3	E	907	816	249.62
3	E	907	816	249.62
4	E	249	224	71.38
4	E	249	224	71.38

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-0.000
Li2	0.000	1.757	0.000
Li3	1.521	-0.878	0.000
Li4	-1.521	-0.878	0.000

	N1	Li2	Li3	Li4
N1		1.7565	1.7565	1.7565
Li2	1.7565		3.0424	3.0424
Li3	1.7565	3.0424		3.0424
Li4	1.7565	3.0424	3.0424

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	-1.211
2	Li	0.404
3	Li	0.404
4	Li	0.404

<r²>	32.878
(<r²>)^1/2	5.734

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/LANL2DZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (C3V)

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