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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	-76.916025
Energy at 298.15K	-76.916769
HF Energy	-76.732629
Nuclear repulsion energy	23.002666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	580	560	0.00
2	A₂"	72	70	92.91
3	E'	782	755	10.20
3	E'	782	755	10.20
4	E'	199	192	9.91
4	E'	199	192	9.91

Atom	x (Å)	y (Å)
N1	0.000	0.000
Li2	0.000	1.808
Li3	1.566	-0.904
Li4	-1.566	-0.904

	N1	Li2	Li3	Li4
N1		1.8079	1.8079	1.8079
Li2	1.8079		3.1314	3.1314
Li3	1.8079	3.1314		3.1314
Li4	1.8079	3.1314	3.1314

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

using model chemistry: MP2/SDD

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	581	560	0.00
2	A₁	72	69	93.00
3	E	782	755	10.23
3	E	782	755	10.23
4	E	199	192	9.93
4	E	199	192	9.93

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-0.000
Li2	0.000	1.808	0.000
Li3	1.565	-0.904	0.000
Li4	-1.565	-0.904	0.000

	N1	Li2	Li3	Li4
N1		1.8076	1.8076	1.8076
Li2	1.8076		3.1308	3.1308
Li3	1.8076	3.1308		3.1308
Li4	1.8076	3.1308	3.1308

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li2	N1	Li3	120.000		Li2	N1	Li4	120.000
Li3	N1	Li4	120.000

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: MP2/SDD

States and conformations

Conformer 1 (D3H)

Conformer 2 (C3V)

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