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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	-99.740662
Energy at 298.15K	-99.739859
HF Energy	-99.740662
Nuclear repulsion energy	27.505026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2347	2113	0.12
2	Σ	627	565	130.60
3	Π	218	197	48.47
3	Π	218	197	48.47

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.090
C2	0.000	0.000	-0.147
N3	0.000	0.000	1.021

	Li1	C2	N3
Li1		1.9431	3.1110
C2	1.9431		1.1679
N3	3.1110	1.1679

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

using model chemistry: HF/SDD

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	-99.755774
Energy at 298.15K	-99.755111
HF Energy	-99.755774
Nuclear repulsion energy	28.344974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2238	2015	231.33
2	Σ	748	673	154.01
3	Π	210	189	53.99
3	Π	210	189	53.99

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	0.690
2	C	-0.483
3	N	-0.206

	x	y	z	Total
	0.000	0.000	-9.731	9.731
CHELPG
AIM
ESP

<r²>	26.269
(<r²>)^1/2	5.125