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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	-100.353574
Energy at 298.15K	-100.352480
HF Energy	-100.353574
Nuclear repulsion energy	27.282101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2141	2144	19.76
2	Σ	610	611	102.09
3	Π	126	126	45.86
3	Π	126	126	45.86

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.088
C2	0.000	0.000	-0.155
N3	0.000	0.000	1.028

	Li1	C2	N3
Li1		1.9325	3.1155
C2	1.9325		1.1831
N3	3.1155	1.1831

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

using model chemistry: BLYP/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	-100.360302
Energy at 298.15K	-100.359510
HF Energy	-100.360302
Nuclear repulsion energy	28.831685

	hartrees
Energy at 0K	-100.359789
Energy at 298.15K	-100.358504
HF Energy	-100.359789
Nuclear repulsion energy	27.962281

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	0.357
2	C	-0.190
3	N	-0.168

	x	y	z	Total
	0.000	0.000	-8.540	8.540
CHELPG
AIM
ESP

<r²>	26.336
(<r²>)^1/2	5.132