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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	-100.203536
Energy at 298.15K	-100.202714
HF Energy	-100.203536
Nuclear repulsion energy	27.400258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2210	2113	9.01
2	Σ	654	625	116.50
3	Π	206	197	48.94
3	Π	206	197	48.94

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.068
C2	0.000	0.000	-0.159
N3	0.000	0.000	1.022

	Li1	C2	N3
Li1		1.9091	3.0904
C2	1.9091		1.1813
N3	3.0904	1.1813

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

using model chemistry: PBE1PBE/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	-100.207236
Energy at 298.15K	-100.206483
HF Energy	-100.207236
Nuclear repulsion energy	28.109589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2119	2026	159.87
2	Σ	750	717	143.44
3	Π	150	144	45.92
3	Π	150	144	45.92

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	0.575
2	C	-0.177
3	N	-0.399

	x	y	z	Total
	0.000	0.000	-8.882	8.882
CHELPG
AIM
ESP

<r²>	25.988
(<r²>)^1/2	5.098