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	hartrees
Energy at 0K	-15.758994
Energy at 298.15K	-15.758198
HF Energy	-15.758994
Nuclear repulsion energy	10.878626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2141	2141	3.05
2	Σ	626	626	119.15
3	Π	216	216	56.34
3	Π	216	216	56.34

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.056
C2	0.000	0.000	-0.166
N3	0.000	0.000	1.023

	Li1	C2	N3
Li1		1.8902	3.0794
C2	1.8902		1.1892
N3	3.0794	1.1892

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: wB97X-D/CEP-121G

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	0.832
2	C	-0.750
3	N	-0.082

	x	y	z	Total
	0.000	0.000	-9.253	9.253
CHELPG
AIM
ESP

<r²>	15.037
(<r²>)^1/2	3.878