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

	hartrees
Energy at 0K	-100.102445
Energy at 298.15K	-100.101512
HF Energy	-99.805973
Nuclear repulsion energy	27.593698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2239	2123	9.70
2	Σ	622	590	126.75
3	Π	173	164	45.01
3	Π	173	164	45.01

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.081
C2	0.000	0.000	-0.147
N3	0.000	0.000	1.018

	Li1	C2	N3
Li1		1.9342	3.0989
C2	1.9342		1.1647
N3	3.0989	1.1647

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

using model chemistry: CCD/TZVP

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	-100.103200
Energy at 298.15K	-100.102480
HF Energy	-99.807537
Nuclear repulsion energy	29.308468

	hartrees
Energy at 0K	-100.104525
Energy at 298.15K	-100.103387
HF Energy	-99.815146
Nuclear repulsion energy	28.312261

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		2.1650	1.8541
C2	2.1650		1.1752
N3	1.8541	1.1752

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	58.868		Li1	N3	C2	88.273
C2	Li1	N3	32.858

	Li1	C2	N3
Li1		2.9728	1.7987
C2	2.9728		1.1741
N3	1.7987	1.1741