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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	-100.088342
Energy at 298.15K	-100.087429
HF Energy	-99.777159
Nuclear repulsion energy	27.194120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2154	2154
2	Σ	613	613
3	Π	182	182
3	Π	182	182

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.099
C2	0.000	0.000	-0.154
N3	0.000	0.000	1.031

	Li1	C2	N3
Li1		1.9458	3.1309
C2	1.9458		1.1850
N3	3.1309	1.1850

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

using model chemistry: QCISD(TQ)/6-31+G**

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	-100.090969
Energy at 298.15K	-100.090165
HF Energy	-99.782408
Nuclear repulsion energy	28.808155

	hartrees
Energy at 0K	-100.091595
Energy at 298.15K	-100.090550
HF Energy	-99.788681
Nuclear repulsion energy	27.956455

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		2.2183	1.8728
C2	2.2183		1.1960
N3	1.8728	1.1960

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	57.593		Li1	N3	C2	89.780
C2	Li1	N3	32.627

	Li1	C2	N3
Li1		2.9978	1.8045
C2	2.9978		1.1933
N3	1.8045	1.1933