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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	-100.380621
Energy at 298.15K	-100.379619
HF Energy	-100.380621
Nuclear repulsion energy	27.709375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2241	2163	14.67
2	Σ	636	614	106.51
3	Π	150	144	35.79
3	Π	150	144	35.79

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.052
C2	0.000	0.000	-0.154
N3	0.000	0.000	1.012

	Li1	C2	N3
Li1		1.8972	3.0632
C2	1.8972		1.1660
N3	3.0632	1.1660

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

using model chemistry: B3LYP/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	-100.388239
Energy at 298.15K	-100.387482
HF Energy	-100.388239
Nuclear repulsion energy	29.276345

	hartrees
Energy at 0K	-100.388130
Energy at 298.15K	-100.387062
HF Energy	-100.388130
Nuclear repulsion energy	28.439217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2148	2073	166.79
2	Σ	745	719	134.23
3	Π	115	111	25.01
3	Π	115	111	25.01

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	0.166
2	C	0.166
3	N	-0.332

	x	y	z	Total
	0.000	0.000	-8.673	8.673
CHELPG
AIM
ESP

<r²>	25.569
(<r²>)^1/2	5.057