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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	-99.951813
Energy at 298.15K	-99.950896
HF Energy	-99.732655
Nuclear repulsion energy	26.466396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1876	1807	24.77
2	Σ	599	576	104.88
3	Π	186	179	52.50
3	Π	186	179	52.50

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.127
C2	0.000	0.000	-0.170
N3	0.000	0.000	1.057

	Li1	C2	N3
Li1		1.9577	3.1848
C2	1.9577		1.2271
N3	3.1848	1.2271

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

using model chemistry: MP2/LANL2DZ

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	-99.891531
Energy at 298.15K
HF Energy	-99.639514
Nuclear repulsion energy	23.313918

	hartrees
Energy at 0K	-99.950899
Energy at 298.15K	-99.949915
HF Energy	-99.749939
Nuclear repulsion energy	27.332039

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		2.2162	1.8675
C2	2.2162		1.2228
N3	1.8675	1.2228

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	57.412		Li1	N3	C2	89.104
C2	Li1	N3	33.484

	Li1	C2	N3
Li1		3.0473	1.8192
C2	3.0473		1.2281
N3	1.8192	1.2281