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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	-98.416019
Energy at 298.15K	-98.415047
HF Energy	-98.416019
Nuclear repulsion energy	27.130173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2149	1925	197.60
2	Σ	732	655	65.18
3	Π	172	154	43.03
3	Π	172	154	43.03

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.022
C2	0.000	0.000	-0.188
N3	0.000	0.000	1.027

	Li1	C2	N3
Li1		1.8339	3.0490
C2	1.8339		1.2151
N3	3.0490	1.2151

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

using model chemistry: LSDA/STO-3G

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	-98.425580
Energy at 298.15K	-98.425088
HF Energy	-98.425580
Nuclear repulsion energy	29.446892

	hartrees
Energy at 0K	-98.413159
Energy at 298.15K	-98.411939
HF Energy	-98.413159
Nuclear repulsion energy	27.954534

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	0.189
2	C	0.006
3	N	-0.195

	x	y	z	Total
	0.000	0.000	-6.390	6.390
CHELPG
AIM
ESP

<r²>	25.530
(<r²>)^1/2	5.053