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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	-100.084450
Energy at 298.15K	-100.083376
HF Energy	-99.778148
Nuclear repulsion energy	27.103497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2140	2094
2	Σ	601	588
3	Π	133	130
3	Π	133	130

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.113
C2	0.000	0.000	-0.152
N3	0.000	0.000	1.036

	Li1	C2	N3
Li1		1.9611	3.1489
C2	1.9611		1.1878
N3	3.1489	1.1878

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

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

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	-100.091119
Energy at 298.15K	-100.090317
HF Energy	-99.787746
Nuclear repulsion energy	28.646523

	hartrees
Energy at 0K	-100.089303
Energy at 298.15K
HF Energy	-99.790456
Nuclear repulsion energy	27.815742

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		2.2434	1.8837
C2	2.2434		1.2015
N3	1.8837	1.2015

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	57.098		Li1	N3	C2	90.523
C2	Li1	N3	32.379

	Li1	C2	N3
Li1		3.0137	1.8146
C2	3.0137		1.1991
N3	1.8146	1.1991