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	hartrees
Energy at 0K	-100.416128
Energy at 298.15K	-100.415215
HF Energy	-100.416128
Nuclear repulsion energy	27.770312

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2230	2230	8.90
2	Σ	632	632	128.08
3	Π	177	177	33.99
3	Π	177	177	33.99

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.059
C2	0.000	0.000	-0.150
N3	0.000	0.000	1.010

	Li1	C2	N3
Li1		1.9090	3.0690
C2	1.9090		1.1600
N3	3.0690	1.1600

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: B3LYPultrafine/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	0.377
2	C	0.354
3	N	-0.731

	x	y	z	Total
	0.000	0.000	-9.173	9.173
CHELPG
AIM
ESP

<r²>	25.846
(<r²>)^1/2	5.084