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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	-100.149424
Energy at 298.15K	-100.148451
HF Energy	-99.795390
Nuclear repulsion energy	27.326234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2059	1950	31.17
2	Σ	632	599	117.62
3	Π	160	151	46.58
3	Π	160	151	46.58

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.076
C2	0.000	0.000	-0.158
N3	0.000	0.000	1.025

	Li1	C2	N3
Li1		1.9183	3.1019
C2	1.9183		1.1836
N3	3.1019	1.1836

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

using model chemistry: MP2=FULL/6-311G*

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	-100.153288
Energy at 298.15K	-100.152591
HF Energy	-99.802055
Nuclear repulsion energy	29.109576

	hartrees
Energy at 0K	-100.149846
Energy at 298.15K	-100.148609
HF Energy	-99.807298
Nuclear repulsion energy	28.127621

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		2.1533	1.8458
C2	2.1533		1.1907
N3	1.8458	1.1907

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	58.914		Li1	N3	C2	87.551
C2	Li1	N3	33.536

	Li1	C2	N3
Li1		2.9717	1.7823
C2	2.9717		1.1893
N3	1.7823	1.1893