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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	-100.290199
Energy at 298.15K	-100.289192
HF Energy	-100.177763
Nuclear repulsion energy	27.566347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2168	2070	19.77
2	Σ	636	607	108.14
3	Π	148	141	36.91
3	Π	148	141	36.91

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.059
C2	0.000	0.000	-0.156
N3	0.000	0.000	1.017

	Li1	C2	N3
Li1		1.9028	3.0758
C2	1.9028		1.1730
N3	3.0758	1.1730

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

using model chemistry: B2PLYP/6-31G(2df,p)

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	-100.297097
Energy at 298.15K	-100.296365
HF Energy	-100.186355
Nuclear repulsion energy	29.191645

	hartrees
Energy at 0K	-100.295818
Energy at 298.15K	-100.294707
HF Energy	-100.187322
Nuclear repulsion energy	28.325610

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	0.193
2	C	0.098
3	N	-0.291

	x	y	z	Total
	0.000	0.000	-8.755	8.755
CHELPG
AIM
ESP

<r²>	25.710
(<r²>)^1/2	5.070