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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	-100.272810
Energy at 298.15K	-100.271868
HF Energy	-100.272810
Nuclear repulsion energy	27.551945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2151	2127	12.54
2	Σ	626	619	120.62
3	Π	169	167	35.02
3	Π	169	167	35.02

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.066
C2	0.000	0.000	-0.154
N3	0.000	0.000	1.018

	Li1	C2	N3
Li1		1.9111	3.0831
C2	1.9111		1.1720
N3	3.0831	1.1720

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

using model chemistry: PBEPBEultrafine/aug-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	-100.274831
Energy at 298.15K	-100.274107
HF Energy	-100.274831
Nuclear repulsion energy	29.297677

	hartrees
Energy at 0K	-100.275340
Energy at 298.15K	-100.274254
HF Energy	-100.275340
Nuclear repulsion energy	28.308865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2075	2052	154.12
2	Σ	707	699	151.95
3	Π	113	112	24.95
3	Π	113	112	24.95

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	0.089
2	C	0.299
3	N	-0.388

	x	y	z	Total
	0.000	0.000	-9.029	9.029
CHELPG
AIM
ESP

<r²>	26.086
(<r²>)^1/2	5.107