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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	-100.202297
Energy at 298.15K	-100.201345
HF Energy	-99.815337
Nuclear repulsion energy	27.528824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2160	2095
2	Σ	622	603
3	Π	167	162
3	Π	167	162

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.079
C2	0.000	0.000	-0.150
N3	0.000	0.000	1.020

	Li1	C2	N3
Li1		1.9287	3.0986
C2	1.9287		1.1699
N3	3.0986	1.1699

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

using model chemistry: CCSD(T)/cc-pVQZ

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	-100.205770
Energy at 298.15K	-100.205013
HF Energy	-99.821514
Nuclear repulsion energy	29.214851

	hartrees
Energy at 0K	-100.206036
Energy at 298.15K	-100.204901
HF Energy	-99.826004
Nuclear repulsion energy	28.297595

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		2.1485	1.8609
C2	2.1485		1.1817
N3	1.8609	1.1817

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	59.859		Li1	N3	C2	86.830
C2	Li1	N3	33.311

	Li1	C2	N3
Li1		2.9612	1.7814
C2	2.9612		1.1798
N3	1.7814	1.1798