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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	-100.230229
Energy at 298.15K	-100.229238
HF Energy	-100.230229
Nuclear repulsion energy	27.325797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2168	2138	16.44
2	Σ	627	618	103.58
3	Π	155	153	44.27
3	Π	155	153	44.27

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.082
C2	0.000	0.000	-0.156
N3	0.000	0.000	1.026

	Li1	C2	N3
Li1		1.9256	3.1076
C2	1.9256		1.1820
N3	3.1076	1.1820

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

using model chemistry: PBEPBEultrafine/6-31G**

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	-100.235487
Energy at 298.15K	-100.234793
HF Energy	-100.235487
Nuclear repulsion energy	28.997300

	hartrees
Energy at 0K	-100.230161
Energy at 298.15K
HF Energy	-100.230161
Nuclear repulsion energy	28.011144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2080	2052	141.03
2	Σ	712	702	125.40
3	Π	61i	60i	31.47
3	Π	61i	60i	31.47

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	0.443
2	C	-0.025
3	N	-0.418

	x	y	z	Total
	0.000	0.000	-8.566	8.566
CHELPG
AIM
ESP

<r²>	26.173
(<r²>)^1/2	5.116