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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	-100.156772
Energy at 298.15K	-100.155850
HF Energy	-99.805792
Nuclear repulsion energy	27.579197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2222	2105	9.56
2	Σ	622	590	125.19
3	Π	176	167	44.65
3	Π	176	167	44.65

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.079
C2	0.000	0.000	-0.148
N3	0.000	0.000	1.018

	Li1	C2	N3
Li1		1.9313	3.0974
C2	1.9313		1.1661
N3	3.0974	1.1661

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

using model chemistry: CCSD=FULL/TZVP

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	-100.157428
Energy at 298.15K	-100.156709
HF Energy	-99.807359
Nuclear repulsion energy	29.292710

	hartrees
Energy at 0K	-100.158780
Energy at 298.15K	-100.157648
HF Energy	-99.814996
Nuclear repulsion energy	28.288219

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		2.1640	1.8533
C2	2.1640		1.1766
N3	1.8533	1.1766

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	58.871		Li1	N3	C2	88.211
C2	Li1	N3	32.919

	Li1	C2	N3
Li1		2.9731	1.7973
C2	2.9731		1.1759
N3	1.7973	1.1759