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	hartrees
Energy at 0K	-157.162366
Energy at 298.15K
HF Energy	-157.162366
Nuclear repulsion energy	41.121692

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1450	1450	3.22
2	A₁	794	794	150.48
3	B₂	445	445	25.18

Atom	y (Å)	z (Å)
Li1	0.000	1.353
O2	0.640	-0.254
O3	-0.640	-0.254

	Li1	O2	O3
Li1		1.7299	1.7299
O2	1.7299		1.2810
O3	1.7299	1.2810

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	68.269		Li1	O3	O2	68.269
O2	Li1	O3	43.461

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

using model chemistry: ROHF/aug-cc-pVQZ

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	0.791
2	O	-0.395
3	O	-0.395

	x	y	z	Total
	0.000	0.000	5.958	5.958
CHELPG
AIM
ESP

<r²>	19.792
(<r²>)^1/2	4.449

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

using model chemistry: ROHF/aug-cc-pVQZ

States and conformations

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