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	hartrees
Energy at 0K	-157.887552
Energy at 298.15K
HF Energy	-157.887552
Nuclear repulsion energy	38.669561

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	1070	1061	9.65	2.66	0.70	0.82
2	A₁	748	742	76.70	27.55	0.13	0.23
3	B₂	535	531	27.26	3.66	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.389
O2	0.692	-0.260
O3	-0.692	-0.260

	Li1	O2	O3
Li1		1.7885	1.7885
O2	1.7885		1.3842
O3	1.7885	1.3842

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	67.234		Li1	O3	O2	67.234
O2	Li1	O3	45.532

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

using model chemistry: BLYP/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	0.548
2	O	-0.274
3	O	-0.274

	x	y	z	Total
	0.000	0.000	5.427	5.427
CHELPG
AIM
ESP

<r²>	21.573
(<r²>)^1/2	4.645

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

using model chemistry: BLYP/6-31G*

States and conformations

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