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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	-98.933247
Energy at 298.15K	-98.932295
HF Energy	-98.933247
Nuclear repulsion energy	27.294697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2251	1988	180.32
2	Σ	732	647	77.79
3	Π	179	158	43.13
3	Π	179	158	43.13

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.024
C2	0.000	0.000	-0.180
N3	0.000	0.000	1.022

	Li1	C2	N3
Li1		1.8440	3.0465
C2	1.8440		1.2026
N3	3.0465	1.2026

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

using model chemistry: HSEh1PBE/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	-98.940778
Energy at 298.15K	-98.940236
HF Energy	-98.940778
Nuclear repulsion energy	29.478945

	hartrees
Energy at 0K	-98.933186
Energy at 298.15K	-98.931998
HF Energy	-98.933186
Nuclear repulsion energy	28.121303

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	0.229
2	C	-0.014
3	N	-0.215

	x	y	z	Total
	0.000	0.000	-6.736	6.736
CHELPG
AIM
ESP

<r²>	25.315
(<r²>)^1/2	5.031