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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	-100.283566
Energy at 298.15K	-100.282641
HF Energy	-100.283566
Nuclear repulsion energy	27.789659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2257	2169	10.47
2	Σ	636	612	122.51
3	Π	172	166	36.75
3	Π	172	166	36.75

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.057
C2	0.000	0.000	-0.150
N3	0.000	0.000	1.010

	Li1	C2	N3
Li1		1.9075	3.0667
C2	1.9075		1.1592
N3	3.0667	1.1592

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	-100.287514
Energy at 298.15K	-100.286759
HF Energy	-100.287514
Nuclear repulsion energy	29.467882

	hartrees
Energy at 0K	-100.288223
Energy at 298.15K	-100.287121
HF Energy	-100.288223
Nuclear repulsion energy	28.540015

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2167	2083	170.19
2	Σ	725	697	155.55
3	Π	106	102	25.29
3	Π	106	102	25.29

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	0.393
2	C	-0.256
3	N	-0.137

	x	y	z	Total
	0.000	0.000	-9.002	9.002
CHELPG
AIM
ESP

<r²>	25.648
(<r²>)^1/2	5.064