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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	-100.242490
Energy at 298.15K	-100.241442
HF Energy	-100.242490
Nuclear repulsion energy	27.491244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2262	2175	10.12
2	Σ	618	594	113.16
3	Π	138	133	46.54
3	Π	138	133	46.54

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.086
C2	0.000	0.000	-0.149
N3	0.000	0.000	1.021

	Li1	C2	N3
Li1		1.9371	3.1070
C2	1.9371		1.1699
N3	3.1070	1.1699

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

using model chemistry: PBE1PBE/cc-pVDZ

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	-100.249061
Energy at 298.15K	-100.248268
HF Energy	-100.249061
Nuclear repulsion energy	29.052203

	hartrees
Energy at 0K	-100.248442
Energy at 298.15K	-100.247159
HF Energy	-100.248442
Nuclear repulsion energy	28.187644

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	0.431
2	C	-0.228
3	N	-0.203

	x	y	z	Total
	0.000	0.000	-8.894	8.894
CHELPG
AIM
ESP

<r²>	26.000
(<r²>)^1/2	5.099