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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	-77.246267
Energy at 298.15K	-77.247116
HF Energy	-77.246267
Nuclear repulsion energy	23.997885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	669	643	0.00
2	A₂"	92	89	117.67
3	E'	880	846	71.24
3	E'	880	846	71.25
4	E'	182	175	30.19
4	E'	182	175	30.16

Atom	x (Å)	y (Å)
N1	0.000	0.000
Li2	0.000	1.733
Li3	1.501	-0.866
Li4	-1.501	-0.866

	N1	Li2	Li3	Li4
N1		1.7330	1.7330	1.7330
Li2	1.7330		3.0016	3.0016
Li3	1.7330	3.0016		3.0016
Li4	1.7330	3.0016	3.0016

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

using model chemistry: B3PW91/6-31G(2df,p)

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	668	643	0.00
2	A₁	92	89	117.63
3	E	880	846	71.24
3	E	880	846	71.25
4	E	182	175	30.18
4	E	182	175	30.16

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	-0.561
2	Li	0.187
3	Li	0.187
4	Li	0.187

<r²>	32.583
(<r²>)^1/2	5.708

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: B3PW91/6-31G(2df,p)

States and conformations

Conformer 1 (D3H)

Conformer 2 (C3V)

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