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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	-100.212182
Energy at 298.15K	-100.211330
HF Energy	-100.135354
Nuclear repulsion energy	27.174177

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2092	2092	17.21
2	Σ	646	646	111.71
3	Π	197	197	48.11
3	Π	197	197	48.11

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.078
C2	0.000	0.000	-0.163
N3	0.000	0.000	1.030

	Li1	C2	N3
Li1		1.9145	3.1079
C2	1.9145		1.1934
N3	3.1079	1.1934

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

using model chemistry: B2PLYP/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	-100.211397
Energy at 298.15K
HF Energy	-100.137162
Nuclear repulsion energy	27.064207

	hartrees
Energy at 0K	-100.214329
Energy at 298.15K	-100.213351
HF Energy	-100.143124
Nuclear repulsion energy	27.925938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2040	2040	126.91
2	Σ	741	741	140.56
3	Π	143	143	42.97
3	Π	143	143	42.97

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	0.545
2	C	-0.172
3	N	-0.373

	x	y	z	Total
	0.000	0.000	-8.845	8.845
CHELPG
AIM
ESP

<r²>	26.305
(<r²>)^1/2	5.129