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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	-77.300097
Energy at 298.15K	-77.300907
HF Energy	-77.300097
Nuclear repulsion energy	23.858526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	661	640	0.00
2	A₂"	81	79	86.26
3	E'	863	835	57.09
3	E'	863	835	57.15
4	E'	177	171	21.50
4	E'	177	171	21.57

Atom	x (Å)	y (Å)
N1	0.000	0.000
Li2	0.000	1.743
Li3	1.510	-0.872
Li4	-1.510	-0.872

	N1	Li2	Li3	Li4
N1		1.7431	1.7431	1.7431
Li2	1.7431		3.0191	3.0191
Li3	1.7431	3.0191		3.0191
Li4	1.7431	3.0191	3.0191

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

using model chemistry: TPSSh/aug-cc-pVDZ

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	661	640	0.00
2	A₁	81	79	86.28
3	E	863	835	57.09
3	E	863	835	57.15
4	E	177	171	21.51
4	E	177	171	21.58

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.001
Li2	0.000	1.743	-0.001
Li3	1.509	-0.872	-0.001
Li4	-1.509	-0.872	-0.001

	N1	Li2	Li3	Li4
N1		1.7430	1.7430	1.7430
Li2	1.7430		3.0190	3.0190
Li3	1.7430	3.0190		3.0190
Li4	1.7430	3.0190	3.0190

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	0.479
2	Li	-0.160
3	Li	-0.160
4	Li	-0.160

<r²>	33.317
(<r²>)^1/2	5.772

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: TPSSh/aug-cc-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (C3V)

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