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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	-100.174289
Energy at 298.15K	-100.173333
HF Energy	-99.807921
Nuclear repulsion energy	27.486615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2160	2160
2	Σ	624	624
3	Π	165	165
3	Π	165	165

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.078
C2	0.000	0.000	-0.152
N3	0.000	0.000	1.021

	Li1	C2	N3
Li1		1.9266	3.0994
C2	1.9266		1.1728
N3	3.0994	1.1728

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

using model chemistry: QCISD(TQ)/cc-pVTZ

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	-100.178181
Energy at 298.15K	-100.177430
HF Energy	-99.814593
Nuclear repulsion energy	29.163786

	hartrees
Energy at 0K	-100.177733
Energy at 298.15K	-100.176549
HF Energy	-99.818818
Nuclear repulsion energy	28.246484

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		2.1433	1.8656
C2	2.1433		1.1847
N3	1.8656	1.1847

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	60.292		Li1	N3	C2	86.236
C2	Li1	N3	33.472

	Li1	C2	N3
Li1		2.9641	1.7819
C2	2.9641		1.1822
N3	1.7819	1.1822