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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	-100.272644
Energy at 298.15K	-100.271721
HF Energy	-100.272644
Nuclear repulsion energy	27.785140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2258	2170	10.32
2	Σ	638	613	122.20
3	Π	173	166	36.70
3	Π	173	166	36.70

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.057
C2	0.000	0.000	-0.150
N3	0.000	0.000	1.010

	Li1	C2	N3
Li1		1.9070	3.0666
C2	1.9070		1.1596
N3	3.0666	1.1596

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

using model chemistry: PBE1PBE/cc-pVTZ

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	-100.276658
Energy at 298.15K	-100.275911
HF Energy	-100.276658
Nuclear repulsion energy	29.475022

	hartrees
Energy at 0K	-100.277195
Energy at 298.15K	-100.276092
HF Energy	-100.277195
Nuclear repulsion energy	28.536503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2168	2083	170.08
2	Σ	727	699	155.48
3	Π	106	101	25.24
3	Π	106	101	25.24

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	0.392
2	C	-0.253
3	N	-0.140

	x	y	z	Total
	0.000	0.000	-8.996	8.996
CHELPG
AIM
ESP

<r²>	25.645
(<r²>)^1/2	5.064