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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	-100.203735
Energy at 298.15K	-100.202875
HF Energy	-100.203735
Nuclear repulsion energy	27.171109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2107	2078	14.61
2	Σ	643	634	102.92
3	Π	195	192	49.31
3	Π	195	192	49.31

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.075
C2	0.000	0.000	-0.164
N3	0.000	0.000	1.030

	Li1	C2	N3
Li1		1.9105	3.1050
C2	1.9105		1.1945
N3	3.1050	1.1945

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

using model chemistry: PBEPBE/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	-100.179358
Energy at 298.15K
HF Energy	-100.179358
Nuclear repulsion energy	25.684767

	hartrees
Energy at 0K	-100.204991
Energy at 298.15K	-100.203971
HF Energy	-100.204991
Nuclear repulsion energy	27.873433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2026	1998	136.68
2	Σ	732	722	123.29
3	Π	131	129	41.59
3	Π	131	129	41.59

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	180.000		Li1	N3	C2	0.000
C2	Li1	N3	0.000

Number	Element	Mulliken
1	Li	0.524
2	C	-0.149
3	N	-0.376

	x	y	z	Total
	0.000	0.000	-8.601	8.601
CHELPG
AIM
ESP

<r²>	26.300
(<r²>)^1/2	5.128