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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	-100.252759
Energy at 298.15K	-100.251710
HF Energy	-100.252759
Nuclear repulsion energy	27.492631

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2261	2175	10.39
2	Σ	617	594	112.97
3	Π	138	132	46.43
3	Π	138	132	46.43

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		1.9374	3.1072
C2	1.9374		1.1698
N3	3.1072	1.1698

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

using model chemistry: HSEh1PBE/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	-100.259387
Energy at 298.15K	-100.258589
HF Energy	-100.259387
Nuclear repulsion energy	29.043899

	hartrees
Energy at 0K	-100.258862
Energy at 298.15K	-100.257583
HF Energy	-100.258862
Nuclear repulsion energy	28.189265

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	0.427
2	C	-0.227
3	N	-0.200

	x	y	z	Total
	0.000	0.000	-8.887	8.887
CHELPG
AIM
ESP

<r²>	26.001
(<r²>)^1/2	5.099