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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	-100.342282
Energy at 298.15K	-100.341387
HF Energy	-100.342282
Nuclear repulsion energy	27.588569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2285	2175	3.26
2	Σ	636	606	128.71
3	Π	184	175	45.53
3	Π	184	175	45.53

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.077
C2	0.000	0.000	-0.149
N3	0.000	0.000	1.018

	Li1	C2	N3
Li1		1.9278	3.0941
C2	1.9278		1.1663
N3	3.0941	1.1663

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

using model chemistry: M06-2X/6-31+G**

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	-100.345753
Energy at 298.15K	-100.344972
HF Energy	-100.345753
Nuclear repulsion energy	29.200813

	hartrees
Energy at 0K	-100.347529
Energy at 298.15K	-100.346538
HF Energy	-100.347529
Nuclear repulsion energy	28.312048

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2197	2092	183.85
2	Σ	723	688	161.64
3	Π	141	134	39.31
3	Π	141	134	39.31

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	0.085
2	C	0.354
3	N	-0.439

	x	y	z	Total
	0.000	0.000	-9.362	9.362
CHELPG
AIM
ESP

<r²>	26.078
(<r²>)^1/2	5.107