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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	-100.377356
Energy at 298.15K	-100.376365
HF Energy	-100.377356
Nuclear repulsion energy	27.829551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2281	2178	7.65
2	Σ	641	612	128.37
3	Π	151	144	38.63
3	Π	151	144	38.65

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.058
C2	0.000	0.000	-0.148
N3	0.000	0.000	1.009

	Li1	C2	N3
Li1		1.9106	3.0669
C2	1.9106		1.1563
N3	3.0669	1.1563

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

using model chemistry: M06-2X/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	-100.383869
Energy at 298.15K	-100.383166
HF Energy	-100.383869
Nuclear repulsion energy	29.527533

	hartrees
Energy at 0K	-100.383674
Energy at 298.15K	-100.382629
HF Energy	-100.383674
Nuclear repulsion energy	28.564986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2189	2090	180.96
2	Σ	736	703	157.35
3	Π	122	116	26.85
3	Π	122	116	26.85

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	0.406
2	C	-0.255
3	N	-0.152

	x	y	z	Total
	0.000	0.000	-9.119	9.119
CHELPG
AIM
ESP

	x	y	z
x	2.681	0.000	0.000
y	0.000	2.681	-0.000
z	0.000	-0.000	4.213