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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V LiCN	¹Σ
1	2	yes	CS	¹A^'
1	3	no	C*V LiNC	¹Σ

	hartrees
Energy at 0K	-99.774516
Energy at 298.15K	-99.773568
HF Energy	-99.774516
Nuclear repulsion energy	27.752392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2207	2171	16.48
2	Σ	645	634	113.04
3	Π	165	163	42.77
3	Π	165	163	42.77

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.046
C2	0.000	0.000	-0.155
N3	0.000	0.000	1.010

	Li1	C2	N3
Li1		1.8903	3.0554
C2	1.8903		1.1651
N3	3.0554	1.1651

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

using model chemistry: LSDA/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	-99.778893
Energy at 298.15K	-99.778190
HF Energy	-99.778893
Nuclear repulsion energy	29.546306

	hartrees
Energy at 0K	-99.778280
Energy at 298.15K	-99.777194
HF Energy	-99.778280
Nuclear repulsion energy	28.491336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2126	2091	154.36
2	Σ	734	722	147.06
3	Π	111	109	27.49
3	Π	111	109	27.49

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	0.542
2	C	-0.269
3	N	-0.273

	x	y	z	Total
	0.000	0.000	-8.702	8.702
CHELPG
AIM
ESP

<r²>	25.665
(<r²>)^1/2	5.066