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	hartrees
Energy at 0K	-100.269832
Energy at 298.15K	-100.268895
HF Energy	-100.269832
Nuclear repulsion energy	27.544010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2152	2152	12.66
2	Σ	623	623	119.86
3	Π	172	172	35.66
3	Π	172	172	35.67

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		1.9136	3.0855
C2	1.9136		1.1719
N3	3.0855	1.1719

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: PBEPBEultrafine/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	0.379
2	C	0.354
3	N	-0.732

	x	y	z	Total
	0.000	0.000	-9.046	9.046
CHELPG
AIM
ESP

	x	y	z
x	3.298	0.000	0.000
y	0.000	3.298	-0.000
z	0.000	-0.000	5.092

<r²>	26.110
(<r²>)^1/2	5.110