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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	-99.728447
Energy at 298.15K	-99.727669
HF Energy	-99.728447
Nuclear repulsion energy	27.684730

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2399	2166	1.72
2	Σ	652	589	136.75
3	Π	222	200	45.97
3	Π	222	200	45.97

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.077
C2	0.000	0.000	-0.145
N3	0.000	0.000	1.015

	Li1	C2	N3
Li1		1.9315	3.0916
C2	1.9315		1.1601
N3	3.0916	1.1601

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

using model chemistry: HF/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	-99.740574
Energy at 298.15K
HF Energy	-99.740574
Nuclear repulsion energy	28.408271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2278	2057	231.61
2	Σ	768	694	165.16
3	Π	184	166	57.46
3	Π	184	166	57.46

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	0.641
2	C	-0.199
3	N	-0.442

	x	y	z	Total
	0.000	0.000	-9.444	9.444
CHELPG
AIM
ESP

<r²>	25.928
(<r²>)^1/2	5.092