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	hartrees
Energy at 0K	-157.916735
Energy at 298.15K
HF Energy	-157.916735
Nuclear repulsion energy	39.627612

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	1184	1142	8.23	6.18	0.64	0.78
2	A₁	783	756	99.15	13.51	0.10	0.18
3	B₂	559	539	26.02	1.53	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.371
O2	0.672	-0.257
O3	-0.672	-0.257

	Li1	O2	O3
Li1		1.7608	1.7608
O2	1.7608		1.3438
O3	1.7608	1.3438

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	67.568		Li1	O3	O2	67.568
O2	Li1	O3	44.863

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

using model chemistry: B3LYP/6-31G(2df,p)

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	0.497
2	O	-0.249
3	O	-0.249

	x	y	z	Total
	0.000	0.000	5.443	5.443
CHELPG
AIM
ESP

<r²>	20.814
(<r²>)^1/2	4.562

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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