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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	-77.233006
Energy at 298.15K	-77.233844
HF Energy	-77.123612
Nuclear repulsion energy	23.937600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	651	651	0.00
2	A₂"	72	72	85.32
3	E'	859	859	30.55
3	E'	859	859	30.81
4	E'	196	196	16.63
4	E'	195	195	16.51

Atom	x (Å)	y (Å)
N1	0.000	0.000
Li2	0.000	1.737
Li3	1.505	-0.869
Li4	-1.505	-0.869

	N1	Li2	Li3	Li4
N1		1.7373	1.7373	1.7373
Li2	1.7373		3.0091	3.0091
Li3	1.7373	3.0091		3.0091
Li4	1.7373	3.0091	3.0091

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

using model chemistry: B2PLYP=FULL/6-311G**

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	651	651	0.00
2	A₁	72	72	85.13
3	E	859	859	30.75
3	E	859	859	30.46
4	E	196	196	16.71
4	E	195	195	16.53

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: B2PLYP=FULL/6-311G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (C3V)

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