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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	-100.269058
Energy at 298.15K	-100.268170
HF Energy	-100.269058
Nuclear repulsion energy	27.495662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2161	2137	13.13
2	Σ	621	614	118.34
3	Π	188	185	42.51
3	Π	188	185	42.51

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.075
C2	0.000	0.000	-0.153
N3	0.000	0.000	1.020

	Li1	C2	N3
Li1		1.9221	3.0950
C2	1.9221		1.1729
N3	3.0950	1.1729

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

using model chemistry: PBEPBEultrafine/TZVP

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	-100.268088
Energy at 298.15K	-100.267361
HF Energy	-100.268088
Nuclear repulsion energy	29.191913

	hartrees
Energy at 0K	-100.270004
Energy at 298.15K	-100.268955
HF Energy	-100.270004
Nuclear repulsion energy	28.186553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2084	2061	138.66
2	Σ	690	682	155.90
3	Π	127	125	33.46
3	Π	127	125	33.46

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	0.487
2	C	-0.419
3	N	-0.068

	x	y	z	Total
	0.000	0.000	-8.991	8.991
CHELPG
AIM
ESP

<r²>	26.128
(<r²>)^1/2	5.112