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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	-100.065197
Energy at 298.15K	-100.064231
HF Energy	-99.770076
Nuclear repulsion energy	27.317890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2210	2104	10.18
2	Σ	624	594	115.13
3	Π	165	157	44.62
3	Π	165	157	44.62

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.095
C2	0.000	0.000	-0.151
N3	0.000	0.000	1.027

	Li1	C2	N3
Li1		1.9434	3.1220
C2	1.9434		1.1786
N3	3.1220	1.1786

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

using model chemistry: QCISD/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	-100.071528
Energy at 298.15K	-100.070811
HF Energy	-99.777910
Nuclear repulsion energy	28.933803

	hartrees
Energy at 0K	-100.067043
Energy at 298.15K	-100.065609
HF Energy	-99.778639
Nuclear repulsion energy	28.021196

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		2.1740	1.8591
C2	2.1740		1.1907
N3	1.8591	1.1907

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	58.726		Li1	N3	C2	88.087
C2	Li1	N3	33.187

	Li1	C2	N3
Li1		2.9928	1.8026
C2	2.9928		1.1902
N3	1.8026	1.1902