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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	-100.294357
Energy at 298.15K	-100.293417
HF Energy	-99.808367
Nuclear repulsion energy	27.454998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2074	1973	27.54
2	Σ	629	598	120.79
3	Π	168	160	39.14
3	Π	168	160	39.14

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.071
C2	0.000	0.000	-0.156
N3	0.000	0.000	1.021

	Li1	C2	N3
Li1		1.9157	3.0923
C2	1.9157		1.1766
N3	3.0923	1.1766

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

using model chemistry: MP2=FULL/cc-pCVTZ

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	-100.296928
Energy at 298.15K	-100.296225
HF Energy	-99.814869
Nuclear repulsion energy	29.222848

	hartrees
Energy at 0K	-100.295608
Energy at 298.15K	-100.294458
HF Energy	-99.820022
Nuclear repulsion energy	28.275780

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		2.0886	1.8740
C2	2.0886		1.1865
N3	1.8740	1.1865

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	62.896		Li1	N3	C2	82.801
C2	Li1	N3	34.303

	Li1	C2	N3
Li1		2.9575	1.7749
C2	2.9575		1.1826
N3	1.7749	1.1826