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	hartrees
Energy at 0K	-155.726570
Energy at 298.15K
HF Energy	-155.726570
Nuclear repulsion energy	38.852836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	1264	1170	0.54	161.33	0.52	0.68
2	A₁	835	772	7.27	209.33	0.22	0.36
3	B₂	631	584	39.20	140.66	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.328
O2	0.702	-0.249
O3	-0.702	-0.249

	Li1	O2	O3
Li1		1.7262	1.7262
O2	1.7262		1.4031
O3	1.7262	1.4031

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	66.021		Li1	O3	O2	66.021
O2	Li1	O3	47.959

All results from a given calculation for LiO₂ (Lithium dioxide)

using model chemistry: BLYP/STO-3G

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	0.083
2	O	-0.041
3	O	-0.041

	x	y	z	Total
	0.000	0.000	2.357	2.357
CHELPG
AIM
ESP

<r²>	21.670
(<r²>)^1/2	4.655

All results from a given calculation for LiO2 (Lithium dioxide)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for LiO₂ (Lithium dioxide)