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	hartrees
Energy at 0K	-156.995372
Energy at 298.15K
HF Energy	-156.995372
Nuclear repulsion energy	38.248871

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	1191	1129	0.40	14.71	0.12	0.22
2	A₁	784	743	80.84	10.59	0.21	0.35
3	B₂	542	514	12.17	0.32	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.366
O2	0.708	-0.256
O3	-0.708	-0.256

	Li1	O2	O3
Li1		1.7705	1.7705
O2	1.7705		1.4169
O3	1.7705	1.4169

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	66.412		Li1	O3	O2	66.412
O2	Li1	O3	47.175

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

using model chemistry: wB97X-D/3-21G*

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	0.526
2	O	-0.263
3	O	-0.263

	x	y	z	Total
	0.000	0.000	5.670	5.670
CHELPG
AIM
ESP

<r²>	21.613
(<r²>)^1/2	4.649

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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