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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	-77.284236
Energy at 298.15K	-77.285242
HF Energy	-77.284236
Nuclear repulsion energy	24.265456

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	697	666	0.00
2	A₂"	105	100	148.44
3	E'	914	873	120.45
3	E'	914	873	119.31
4	E'	215	205	40.78
4	E'	214	205	41.47

Atom	x (Å)	y (Å)
N1	0.000	0.000
Li2	0.000	1.714
Li3	1.484	-0.857
Li4	-1.484	-0.857

	N1	Li2	Li3	Li4
N1		1.7138	1.7138	1.7138
Li2	1.7138		2.9685	2.9685
Li3	1.7138	2.9685		2.9685
Li4	1.7138	2.9685	2.9685

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

using model chemistry: M06-2X/cc-pVTZ

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	697	666	0.00
2	A₁	105	100	148.48
3	E	914	873	120.44
3	E	914	873	119.30
4	E	214	205	40.79
4	E	214	205	41.48

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-0.000
Li2	0.000	1.714	0.000
Li3	1.484	-0.857	0.000
Li4	-1.484	-0.857	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	-0.062
2	Li	0.021
3	Li	0.021
4	Li	0.021

<r²>	31.710
(<r²>)^1/2	5.631

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: M06-2X/cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (C3V)

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