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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	-100.099080
Energy at 298.15K	-100.098102
HF Energy	-99.795235
Nuclear repulsion energy	27.286591

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2054	1952	30.85
2	Σ	627	596	117.40
3	Π	158	150	46.52
3	Π	158	150	46.52

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.082
C2	0.000	0.000	-0.157
N3	0.000	0.000	1.027

	Li1	C2	N3
Li1		1.9248	3.1093
C2	1.9248		1.1845
N3	3.1093	1.1845

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

using model chemistry: MP2/6-311G**

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	-100.102924
Energy at 298.15K	-100.102224
HF Energy	-99.801985
Nuclear repulsion energy	29.048891

	hartrees
Energy at 0K	-100.099508
Energy at 298.15K	-100.098269
HF Energy	-99.807135
Nuclear repulsion energy	28.089418

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		2.1566	1.8497
C2	2.1566		1.1913
N3	1.8497	1.1913

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	58.969		Li1	N3	C2	87.534
C2	Li1	N3	33.496

	Li1	C2	N3
Li1		2.9778	1.7876
C2	2.9778		1.1902
N3	1.7876	1.1902