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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V LiCN	¹Σ
1	2	yes	CS	¹A^'
1	3	no	C*V LiNC	¹Σ

	hartrees
Energy at 0K	-100.080459
Energy at 298.15K	-100.079471
HF Energy	-99.767812
Nuclear repulsion energy	27.106546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2067	1973
2	Σ	622	594
3	Π	158	151
3	Π	158	151

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.099
C2	0.000	0.000	-0.157
N3	0.000	0.000	1.034

	Li1	C2	N3
Li1		1.9416	3.1328
C2	1.9416		1.1911
N3	3.1328	1.1911

All results from a given calculation for LiCN (lithium cyanide)

using model chemistry: MP4/6-31G*

States and conformations

Conformer 1 (C*V LiCN)

Conformer 2 (CS)

Conformer 3 (C*V LiNC)

	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	-100.086745
Energy at 298.15K	-100.086034
HF Energy	-99.775699
Nuclear repulsion energy	28.748430

	hartrees
Energy at 0K	-100.081345
Energy at 298.15K
HF Energy	-99.776995
Nuclear repulsion energy	27.820294

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	180.000		Li1	N3	C2	0.000
C2	Li1	N3	0.000

	Li1	C2	N3
Li1		2.1496	1.8951
C2	2.1496		1.2046
N3	1.8951	1.2046

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	61.381		Li1	N3	C2	84.705
C2	Li1	N3	33.915

	Li1	C2	N3
Li1		3.0064	1.8043
C2	3.0064		1.2021
N3	1.8043	1.2021