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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	-99.934786
Energy at 298.15K	-99.933925
HF Energy	-99.725984
Nuclear repulsion energy	27.066986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2145	2059	11.18
2	Σ	627	602	111.69
3	Π	197	189	49.40
3	Π	197	189	49.40

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.104
C2	0.000	0.000	-0.157
N3	0.000	0.000	1.036

	Li1	C2	N3
Li1		1.9476	3.1401
C2	1.9476		1.1925
N3	3.1401	1.1925

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

using model chemistry: CCD/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	-99.874621
Energy at 298.15K
HF Energy	-99.651737
Nuclear repulsion energy	24.119405

	hartrees
Energy at 0K	-99.935782
Energy at 298.15K	-99.934824
HF Energy	-99.738986
Nuclear repulsion energy	27.840624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2096	2011	126.84
2	Σ	726	697	152.74
3	Π	151	145	44.49
3	Π	151	145	44.49

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		2.2225	1.8673
C2	2.2225		1.2011
N3	1.8673	1.2011

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	57.161		Li1	N3	C2	90.126
C2	Li1	N3	32.713

	Li1	C2	N3
Li1		3.0031	1.8018
C2	3.0031		1.2013
N3	1.8018	1.2013