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	hartrees
Energy at 0K	-100.419797
Energy at 298.15K	-100.418879
HF Energy	-100.419797
Nuclear repulsion energy	27.708519

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2207	2207	11.15
2	Σ	633	633	121.24
3	Π	176	176	35.24
3	Π	176	176	35.24

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.060
C2	0.000	0.000	-0.151
N3	0.000	0.000	1.012

	Li1	C2	N3
Li1		1.9095	3.0729
C2	1.9095		1.1634
N3	3.0729	1.1634

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: TPSSh/cc-pVQZ

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	0.312
2	C	-0.079
3	N	-0.233

	x	y	z	Total
	0.000	0.000	-9.066	9.066
CHELPG
AIM
ESP

<r²>	25.767
(<r²>)^1/2	5.076