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State	Conformation	minimum conformation	conformer description	state description
1	1	no	D3H	¹A^'
1	2	yes	C3V	¹A₁

	hartrees
Energy at 0K	-76.509870
Energy at 298.15K
HF Energy	-76.305879
Nuclear repulsion energy	22.896197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	608	596
2	A₂"	85i	84i
3	E'	748	732
3	E'	747	732
4	E'	174	170
4	E'	174	170

Atom	x (Å)	y (Å)
N1	0.000	0.000
Li2	0.000	1.816
Li3	1.573	-0.908
Li4	-1.573	-0.908

	N1	Li2	Li3	Li4
N1		1.8159	1.8159	1.8159
Li2	1.8159		3.1453	3.1453
Li3	1.8159	3.1453		3.1453
Li4	1.8159	3.1453	3.1453

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

using model chemistry: MP4=FULL/3-21G

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-76.510115
Energy at 298.15K	-76.510919
HF Energy	-76.304047
Nuclear repulsion energy	22.904012

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.194
Li2	0.000	1.789	-0.151
Li3	1.550	-0.895	-0.151
Li4	-1.550	-0.895	-0.151

	N1	Li2	Li3	Li4
N1		1.8223	1.8223	1.8223
Li2	1.8223		3.0995	3.0995
Li3	1.8223	3.0995		3.0995
Li4	1.8223	3.0995	3.0995

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	116.520		Li2	N1	Li4	116.520
Li3	N1	Li4	116.520

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

using model chemistry: MP4=FULL/3-21G

States and conformations

Conformer 1 (D3H)

Conformer 2 (C3V)

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