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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	-77.240151
Energy at 298.15K	-77.241035
HF Energy	-77.240151
Nuclear repulsion energy	23.801456

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	678	643	0.00
2	A₂"	74	70	105.68
3	E'	880	834	98.50
3	E'	879	834	97.95
4	E'	208	197	27.02
4	E'	208	197	26.90

Atom	x (Å)	y (Å)
N1	0.000	0.000
Li2	0.000	1.747
Li3	1.513	-0.874
Li4	-1.513	-0.874

	N1	Li2	Li3	Li4
N1		1.7473	1.7473	1.7473
Li2	1.7473		3.0263	3.0263
Li3	1.7473	3.0263		3.0263
Li4	1.7473	3.0263	3.0263

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

using model chemistry: mPW1PW91/6-31G*

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	679	644	0.00
2	A₁	73	69	105.83
3	E	880	835	98.52
3	E	880	835	97.97
4	E	208	197	27.05
4	E	208	197	26.93

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.001
Li2	0.000	1.747	-0.001
Li3	1.513	-0.873	-0.001
Li4	-1.513	-0.873	-0.001

	N1	Li2	Li3	Li4
N1		1.7470	1.7470	1.7470
Li2	1.7470		3.0258	3.0258
Li3	1.7470	3.0258		3.0258
Li4	1.7470	3.0258	3.0258

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	-0.781
2	Li	0.260
3	Li	0.260
4	Li	0.260

<r²>	33.208
(<r²>)^1/2	5.763

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: mPW1PW91/6-31G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (C3V)

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