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	hartrees
Energy at 0K	-32.121255
Energy at 298.15K
HF Energy	-32.121255
Nuclear repulsion energy	17.834486

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	1259	1259	5.01	14.83	0.41	0.58
2	A₁	723	723	118.99	8.94	0.19	0.32
3	B₂	539	539	30.07	0.02	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.343
O2	0.672	-0.252
O3	-0.672	-0.252

	Li1	O2	O3
Li1		1.7304	1.7304
O2	1.7304		1.3449
O3	1.7304	1.3449

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	67.131		Li1	O3	O2	67.131
O2	Li1	O3	45.738

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

using model chemistry: wB97X-D/CEP-121G*

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	0.721
2	O	-0.360
3	O	-0.360

	x	y	z	Total
	0.000	0.000	5.818	5.818
CHELPG
AIM
ESP

<r²>	14.616
(<r²>)^1/2	3.823

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

using model chemistry: wB97X-D/CEP-121G*

States and conformations

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