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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V LiCN	¹Σ
1	2	no	CS	¹A^'
1	3	no	C*V LiNC	¹Σ

	hartrees
Energy at 0K	-99.942734
Energy at 298.15K	-99.941842
HF Energy	-99.722293
Nuclear repulsion energy	26.754719

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1947	1863	29.08
2	Σ	629	602	107.21
3	Π	187	179	50.30
3	Π	187	179	50.30

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.108
C2	0.000	0.000	-0.167
N3	0.000	0.000	1.046

	Li1	C2	N3
Li1		1.9417	3.1545
C2	1.9417		1.2128
N3	3.1545	1.2128

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

using model chemistry: MP2/6-31G

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	-99.938255
Energy at 298.15K
HF Energy	-99.732365
Nuclear repulsion energy	27.292249

	hartrees
Energy at 0K	-99.939341
Energy at 298.15K	-99.938327
HF Energy	-99.737011
Nuclear repulsion energy	27.576600

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		2.2037	1.8724
C2	2.2037		1.2137
N3	1.8724	1.2137

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	58.140		Li1	N3	C2	88.455
C2	Li1	N3	33.405

	Li1	C2	N3
Li1		3.0248	1.8094
C2	3.0248		1.2155
N3	1.8094	1.2155