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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	-100.182911
Energy at 298.15K	-100.181949
HF Energy	-99.809602
Nuclear repulsion energy	27.432481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2137	2066
2	Σ	616	596
3	Π	164	158
3	Π	164	158

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.085
C2	0.000	0.000	-0.151
N3	0.000	0.000	1.023

	Li1	C2	N3
Li1		1.9334	3.1078
C2	1.9334		1.1744
N3	3.1078	1.1744

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

using model chemistry: QCISD(T)/aug-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	-100.185910
Energy at 298.15K	-100.185138
HF Energy	-99.815664
Nuclear repulsion energy	29.105806

	hartrees
Energy at 0K	-100.186486
Energy at 298.15K	-100.185362
HF Energy	-99.820151
Nuclear repulsion energy	28.194019

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		2.1602	1.8647
C2	2.1602		1.1863
N3	1.8647	1.1863

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	59.563		Li1	N3	C2	87.171
C2	Li1	N3	33.265

	Li1	C2	N3
Li1		2.9700	1.7858
C2	2.9700		1.1842
N3	1.7858	1.1842