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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	-100.286684
Energy at 298.15K	-100.285768
HF Energy	-100.286684
Nuclear repulsion energy	27.805010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2255	2255	11.39
2	Σ	636	636	121.69
3	Π	174	174	36.19
3	Π	174	174	36.19

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.056
C2	0.000	0.000	-0.149
N3	0.000	0.000	1.009

	Li1	C2	N3
Li1		1.9069	3.0654
C2	1.9069		1.1585
N3	3.0654	1.1585

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

using model chemistry: HSEh1PBE/cc-pCVTZ

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	-100.290559
Energy at 298.15K	-100.289815
HF Energy	-100.290559
Nuclear repulsion energy	29.496143

	hartrees
Energy at 0K	-100.291308
Energy at 298.15K	-100.290220
HF Energy	-100.291308
Nuclear repulsion energy	28.565408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2166	2166	166.82
2	Σ	726	726	154.66
3	Π	110	110	25.07
3	Π	110	110	25.07

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	0.459
2	C	-0.229
3	N	-0.231

	x	y	z	Total
	0.000	0.000	-9.003	9.003
CHELPG
AIM
ESP

<r²>	25.630
(<r²>)^1/2	5.063