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	hartrees
Energy at 0K	-100.389262
Energy at 298.15K	-100.388328
HF Energy	-100.389262
Nuclear repulsion energy	27.552848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2140	2128	12.97
2	Σ	621	617	121.37
3	Π	173	172	34.69
3	Π	173	172	34.69

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.068
C2	0.000	0.000	-0.154
N3	0.000	0.000	1.018

	Li1	C2	N3
Li1		1.9140	3.0853
C2	1.9140		1.1713
N3	3.0853	1.1713

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: BLYP/6-311+G(3df,2p)

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	0.330
2	C	0.329
3	N	-0.659

	x	y	z	Total
	0.000	0.000	-9.068	9.068
CHELPG
AIM
ESP

<r²>	26.186
(<r²>)^1/2	5.117