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	hartrees
Energy at 0K	-100.284226
Energy at 298.15K	-100.283350
HF Energy	-100.284226
Nuclear repulsion energy	27.119297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2105	2105	13.27
2	Σ	629	629	105.33
3	Π	192	192	48.07
3	Π	192	192	48.07

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.090
C2	0.000	0.000	-0.160
N3	0.000	0.000	1.033

	Li1	C2	N3
Li1		1.9303	3.1235
C2	1.9303		1.1932
N3	3.1235	1.1932

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: B97D3/6-31G

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	0.536
2	C	-0.152
3	N	-0.384

	x	y	z	Total
	0.000	0.000	-8.776	8.776
CHELPG
AIM
ESP

<r²>	26.440
(<r²>)^1/2	5.142