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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	-100.179730
Energy at 298.15K	-100.178778
HF Energy	-99.809024
Nuclear repulsion energy	27.475678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2148	2148
2	Σ	623	623
3	Π	165	165
3	Π	165	165

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.079
C2	0.000	0.000	-0.152
N3	0.000	0.000	1.021

	Li1	C2	N3
Li1		1.9278	3.1002
C2	1.9278		1.1725
N3	3.1002	1.1725

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

using model chemistry: QCISD(T)/cc-pCVTZ

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	-100.183862
Energy at 298.15K	-100.183114
HF Energy	-99.815627
Nuclear repulsion energy	29.162095

	hartrees
Energy at 0K	-100.183685
Energy at 298.15K	-100.182530
HF Energy	-99.820000
Nuclear repulsion energy	28.254232

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		2.1453	1.8634
C2	2.1453		1.1850
N3	1.8634	1.1850

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	60.100		Li1	N3	C2	86.444
C2	Li1	N3	33.456

	Li1	C2	N3
Li1		2.9625	1.7798
C2	2.9625		1.1828
N3	1.7798	1.1828