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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	-100.301105
Energy at 298.15K	-100.300311
HF Energy	-100.301105
Nuclear repulsion energy	27.491477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2245	2245	6.00
2	Σ	666	666	117.37
3	Π	213	213	49.28
3	Π	213	213	49.28

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.064
C2	0.000	0.000	-0.157
N3	0.000	0.000	1.019

	Li1	C2	N3
Li1		1.9069	3.0834
C2	1.9069		1.1764
N3	3.0834	1.1764

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

using model chemistry: M06-2X/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	-100.293302
Energy at 298.15K
HF Energy	-100.293302
Nuclear repulsion energy	26.659402

	hartrees
Energy at 0K	-100.306008
Energy at 298.15K	-100.305124
HF Energy	-100.306008
Nuclear repulsion energy	28.194918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2156	2156	169.85
2	Σ	763	763	147.05
3	Π	169	169	48.77
3	Π	169	169	48.77

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	0.571
2	C	-0.183
3	N	-0.389

	x	y	z	Total
	0.000	0.000	-8.948	8.948
CHELPG
AIM
ESP

<r²>	25.895
(<r²>)^1/2	5.089