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

	hartrees
Energy at 0K	-99.422157
Energy at 298.15K	-99.421305
HF Energy	-99.202626
Nuclear repulsion energy	26.968774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1971	1869	36.14
2	Σ	652	618	96.52
3	Π	196	186	52.07
3	Π	196	186	52.07

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.099
C2	0.000	0.000	-0.162
N3	0.000	0.000	1.039

	Li1	C2	N3
Li1		1.9371	3.1378
C2	1.9371		1.2007
N3	3.1378	1.2007

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

using model chemistry: MP2=FULL/3-21G*

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	-99.423200
Energy at 298.15K
HF Energy	-99.214274
Nuclear repulsion energy	27.437004

	hartrees
Energy at 0K	-99.425050
Energy at 298.15K	-99.423977
HF Energy	-99.221303
Nuclear repulsion energy	27.859953

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		2.2035	1.8531
C2	2.2035		1.2071
N3	1.8531	1.2071

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	57.239		Li1	N3	C2	89.544
C2	Li1	N3	33.217

	Li1	C2	N3
Li1		2.9876	1.7820
C2	2.9876		1.2056
N3	1.7820	1.2056