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	hartrees
Energy at 0K	-32.105566
Energy at 298.15K
HF Energy	-32.105566
Nuclear repulsion energy	17.594342

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	1260	1260	5.74	12.74	0.64	0.78
2	A₁	666	666	119.26	7.68	0.29	0.45
3	B₂	544	544	21.79	0.12	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.446
O2	0.673	-0.271
O3	-0.673	-0.271

	Li1	O2	O3
Li1		1.8443	1.8443
O2	1.8443		1.3462
O3	1.8443	1.3462

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	68.594		Li1	O3	O2	68.594
O2	Li1	O3	42.811

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

using model chemistry: wB97X-D/CEP-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	0.493
2	O	-0.246
3	O	-0.246

	x	y	z	Total
	0.000	0.000	6.258	6.258
CHELPG
AIM
ESP

<r²>	15.068
(<r²>)^1/2	3.882

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

using model chemistry: wB97X-D/CEP-31G*

States and conformations

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