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	hartrees
Energy at 0K	-157.897601
Energy at 298.15K
HF Energy	-157.897601
Nuclear repulsion energy	38.635988

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	1052	1046	14.19	6.65	0.71	0.83
2	A₁	714	710	108.81	27.89	0.12	0.22
3	B₂	497	495	32.05	2.69	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.389
O2	0.693	-0.260
O3	-0.693	-0.260

	Li1	O2	O3
Li1		1.7890	1.7890
O2	1.7890		1.3858
O3	1.7890	1.3858

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	67.213		Li1	O3	O2	67.213
O2	Li1	O3	45.575

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

using model chemistry: BLYP/6-31+G**

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	0.471
2	O	-0.236
3	O	-0.236

	x	y	z	Total
	0.000	0.000	5.786	5.786
CHELPG
AIM
ESP

<r²>	21.820
(<r²>)^1/2	4.671

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

using model chemistry: BLYP/6-31+G**

States and conformations

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