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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	-99.786578
Energy at 298.15K	-99.785637
HF Energy	-99.786578
Nuclear repulsion energy	27.792295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2207	2183	14.70
2	Σ	642	635	115.92
3	Π	166	164	37.04
3	Π	166	164	37.04

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.045
C2	0.000	0.000	-0.154
N3	0.000	0.000	1.009

	Li1	C2	N3
Li1		1.8905	3.0533
C2	1.8905		1.1628
N3	3.0533	1.1628

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

using model chemistry: LSDA/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	-99.790661
Energy at 298.15K	-99.789961
HF Energy	-99.790661
Nuclear repulsion energy	29.598551

	hartrees
Energy at 0K	-99.790215
Energy at 298.15K	-99.789106
HF Energy	-99.790215
Nuclear repulsion energy	28.552305

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2126	2103	147.89
2	Σ	730	722	146.56
3	Π	104	102	23.62
3	Π	104	102	23.62

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	0.316
2	C	-0.217
3	N	-0.099

	x	y	z	Total
	0.000	0.000	-8.805	8.805
CHELPG
AIM
ESP

<r²>	25.643
(<r²>)^1/2	5.064