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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	-100.303092
Energy at 298.15K	-100.302139
HF Energy	-100.199958
Nuclear repulsion energy	27.582128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2158	2158	19.97
2	Σ	639	639	118.28
3	Π	165	165	43.37
3	Π	165	165	43.37

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.062
C2	0.000	0.000	-0.155
N3	0.000	0.000	1.016

	Li1	C2	N3
Li1		1.9079	3.0789
C2	1.9079		1.1710
N3	3.0789	1.1710

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

using model chemistry: B2PLYP/6-311G*

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	-100.307398
Energy at 298.15K	-100.306662
HF Energy	-100.205454
Nuclear repulsion energy	29.279549

	hartrees
Energy at 0K	-100.307033
Energy at 298.15K	-100.305903
HF Energy	-100.207829
Nuclear repulsion energy	28.332354

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2098	2098	145.02
2	Σ	723	723	154.95
3	Π	100	100	28.57
3	Π	100	100	28.57

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	0.579
2	C	-0.291
3	N	-0.288

	x	y	z	Total
	0.000	0.000	-8.888	8.888
CHELPG
AIM
ESP

<r²>	25.874
(<r²>)^1/2	5.087