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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V LiCN	¹Σ
1	2	no	CS	¹A^'
1	3	yes	C*V LiNC	¹Σ

	hartrees
Energy at 0K	-99.781727
Energy at 298.15K	-99.780738
HF Energy	-99.781727
Nuclear repulsion energy	27.775116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2458	2232	1.86
2	Σ	619	562	127.95
3	Π	156	141	43.90
3	Π	156	141	43.90

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.097
C2	0.000	0.000	-0.135
N3	0.000	0.000	1.014

	Li1	C2	N3
Li1		1.9618	3.1106
C2	1.9618		1.1488
N3	3.1106	1.1488

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

using model chemistry: HF/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	-99.793058
Energy at 298.15K
HF Energy	-99.793058
Nuclear repulsion energy	28.507581

	hartrees
Energy at 0K	-99.793101
Energy at 298.15K	-99.791894
HF Energy	-99.793101
Nuclear repulsion energy	28.488971

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	0.492
2	C	-0.262
3	N	-0.230

	x	y	z	Total
	0.000	0.000	-9.441	9.441
CHELPG
AIM
ESP

<r²>	25.914
(<r²>)^1/2	5.091