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	hartrees
Energy at 0K	-156.240928
Energy at 298.15K
HF Energy	-156.240928
Nuclear repulsion energy	39.146093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1346	1223	0.56
2	A₁	864	785	112.60
3	B₂	697	633	191.71

Atom	y (Å)	z (Å)
Li1	0.000	1.352
O2	0.688	-0.254
O3	-0.688	-0.254

	Li1	O2	O3
Li1		1.7470	1.7470
O2	1.7470		1.3763
O3	1.7470	1.3763

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	66.802		Li1	O3	O2	66.802
O2	Li1	O3	46.396

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

using model chemistry: ROHF/3-21G*

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	0.622
2	O	-0.311
3	O	-0.311

	x	y	z	Total
	0.000	0.000	6.025	6.025
CHELPG
AIM
ESP

<r²>	20.887
(<r²>)^1/2	4.570

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

using model chemistry: ROHF/3-21G*

States and conformations

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