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	hartrees
Energy at 0K	-155.726701
Energy at 298.15K
HF Energy	-155.726701
Nuclear repulsion energy	39.774864

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	1441	1441	0.41	21.50	0.74	0.85
2	A₁	896	896	18.46	52.34	0.17	0.29
3	B₂	680	680	16.88	14.05	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.317
O2	0.680	-0.247
O3	-0.680	-0.247

	Li1	O2	O3
Li1		1.7061	1.7061
O2	1.7061		1.3609
O3	1.7061	1.3609

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	66.494		Li1	O3	O2	66.494
O2	Li1	O3	47.011

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

using model chemistry: wB97X-D/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	0.167
2	O	-0.084
3	O	-0.084

	x	y	z	Total
	0.000	0.000	2.994	2.994
CHELPG
AIM
ESP

<r²>	20.807
(<r²>)^1/2	4.561

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

using model chemistry: wB97X-D/STO-3G

States and conformations

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