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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	-100.182400
Energy at 298.15K	-100.181438
HF Energy	-99.809685
Nuclear repulsion energy	27.442386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2143	2078
2	Σ	617	598
3	Π	164	159
3	Π	164	159

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.084
C2	0.000	0.000	-0.151
N3	0.000	0.000	1.023

	Li1	C2	N3
Li1		1.9332	3.1071
C2	1.9332		1.1739
N3	3.1071	1.1739

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

using model chemistry: CCSD(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	-100.185379
Energy at 298.15K	-100.184610
HF Energy	-99.815743
Nuclear repulsion energy	29.116805

	hartrees
Energy at 0K	-100.185941
Energy at 298.15K	-100.184818
HF Energy	-99.820240
Nuclear repulsion energy	28.205438

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		2.1591	1.8651
C2	2.1591		1.1857
N3	1.8651	1.1857

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	59.626		Li1	N3	C2	87.114
C2	Li1	N3	33.261

	Li1	C2	N3
Li1		2.9694	1.7859
C2	2.9694		1.1835
N3	1.7859	1.1835