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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	-100.084973
Energy at 298.15K	-100.083902
HF Energy	-99.778198
Nuclear repulsion energy	27.111253

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2145	2145
2	Σ	602	602
3	Π	134	134
3	Π	134	134

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.112
C2	0.000	0.000	-0.152
N3	0.000	0.000	1.036

	Li1	C2	N3
Li1		1.9603	3.1478
C2	1.9603		1.1875
N3	3.1478	1.1875

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

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

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	-100.091264
Energy at 298.15K	-100.090468
HF Energy	-99.787764
Nuclear repulsion energy	28.671061

	hartrees
Energy at 0K	-100.089214
Energy at 298.15K
HF Energy	-99.790648
Nuclear repulsion energy	27.836520

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		2.2292	1.8881
C2	2.2292		1.2004
N3	1.8881	1.2004

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	57.882		Li1	N3	C2	89.536
C2	Li1	N3	32.581

	Li1	C2	N3
Li1		3.0128	1.8151
C2	3.0128		1.1977
N3	1.8151	1.1977