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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	-100.406007
Energy at 298.15K	-100.405066
HF Energy	-100.406007
Nuclear repulsion energy	27.741494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2234	2159	14.31
2	Σ	640	618	118.95
3	Π	168	163	41.87
3	Π	168	163	41.88

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.055
C2	0.000	0.000	-0.152
N3	0.000	0.000	1.011

	Li1	C2	N3
Li1		1.9037	3.0665
C2	1.9037		1.1628
N3	3.0665	1.1628

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

using model chemistry: B3LYP/6-311G*

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	-100.410435
Energy at 298.15K	-100.409669
HF Energy	-100.410435
Nuclear repulsion energy	29.380782

	hartrees
Energy at 0K	-100.411590
Energy at 298.15K	-100.410509
HF Energy	-100.411590
Nuclear repulsion energy	28.464405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2144	2072	178.90
2	Σ	730	705	153.28
3	Π	113	109	28.82
3	Π	113	109	28.82

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	0.567
2	C	-0.276
3	N	-0.291

	x	y	z	Total
	0.000	0.000	-8.849	8.849
CHELPG
AIM
ESP

<r²>	25.725
(<r²>)^1/2	5.072