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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	-100.077687
Energy at 298.15K	-100.076709
HF Energy	-99.769096
Nuclear repulsion energy	27.217371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2160	2072
2	Σ	622	597
3	Π	162	155
3	Π	162	155

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.097
C2	0.000	0.000	-0.154
N3	0.000	0.000	1.030

	Li1	C2	N3
Li1		1.9427	3.1270
C2	1.9427		1.1843
N3	3.1270	1.1843

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

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

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	-100.084064
Energy at 298.15K	-100.083349
HF Energy	-99.777037
Nuclear repulsion energy	28.855907

	hartrees
Energy at 0K	-100.078883
Energy at 298.15K
HF Energy	-99.777964
Nuclear repulsion energy	27.927415

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		2.1615	1.8890
C2	2.1615		1.1972
N3	1.8890	1.1972

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	60.644		Li1	N3	C2	85.823
C2	Li1	N3	33.533

	Li1	C2	N3
Li1		2.9997	1.8047
C2	2.9997		1.1950
N3	1.8047	1.1950