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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	-100.365601
Energy at 298.15K	-100.364641
HF Energy	-100.365601
Nuclear repulsion energy	27.801190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2283	2283	8.23
2	Σ	646	646	122.05
3	Π	161	161	45.05
3	Π	161	161	45.05

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.058
C2	0.000	0.000	-0.149
N3	0.000	0.000	1.009

	Li1	C2	N3
Li1		1.9093	3.0675
C2	1.9093		1.1582
N3	3.0675	1.1582

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

using model chemistry: M06-2X/6-311G*

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	-100.371838
Energy at 298.15K	-100.371134
HF Energy	-100.371838
Nuclear repulsion energy	29.498746

	hartrees
Energy at 0K	-100.371814
Energy at 298.15K	-100.370760
HF Energy	-100.371814
Nuclear repulsion energy	28.518848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2189	2189	187.48
2	Σ	739	739	157.22
3	Π	120	120	32.30
3	Π	120	120	32.30

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	0.610
2	C	-0.283
3	N	-0.327

	x	y	z	Total
	0.000	0.000	-9.010	9.010
CHELPG
AIM
ESP

<r²>	25.636
(<r²>)^1/2	5.063