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	hartrees
Energy at 0K	-100.340796
Energy at 298.15K	-100.339815
HF Energy	-100.340796
Nuclear repulsion energy	27.480219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2155	2155	16.76
2	Σ	618	618	112.80
3	Π	159	159	43.09
3	Π	159	159	43.09

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.079
C2	0.000	0.000	-0.151
N3	0.000	0.000	1.021

	Li1	C2	N3
Li1		1.9280	3.1005
C2	1.9280		1.1725
N3	3.1005	1.1725

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	180.000		Li1	N3	C2	0.000
C2	Li1	N3	0.000

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

using model chemistry: B97D3/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	Li	0.571
2	C	-0.279
3	N	-0.292

	x	y	z	Total
	0.000	0.000	-8.867	8.867
CHELPG
AIM
ESP

	x	y	z
x	2.529	0.000	0.000
y	0.000	2.530	-0.000
z	0.000	-0.000	4.624

<r²>	26.114
(<r²>)^1/2	5.110