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	hartrees
Energy at 0K	-155.015888
Energy at 298.15K
HF Energy	-155.015888
Nuclear repulsion energy	41.101258

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	1628	1329	16.85	101.17	0.05	0.10
2	A₁	1022	835	41.70	38.27	0.16	0.28
3	B₂	693	566	2.01	2.85	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.273
O2	0.659	-0.239
O3	-0.659	-0.239

	Li1	O2	O3
Li1		1.6491	1.6491
O2	1.6491		1.3179
O3	1.6491	1.3179

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	66.449		Li1	O3	O2	66.449
O2	Li1	O3	47.103

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

using model chemistry: HF/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	0.233
2	O	-0.116
3	O	-0.116

	x	y	z	Total
	0.000	0.000	3.324	3.324
CHELPG
AIM
ESP

<r²>	19.815
(<r²>)^1/2	4.451

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

using model chemistry: HF/STO-3G

States and conformations

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