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	hartrees
Energy at 0K	-155.727613
Energy at 298.15K
HF Energy	-155.727613
Nuclear repulsion energy	39.863896

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	1418	1246	0.45	44.57	0.67	0.80
2	A₁	891	783	13.19	86.13	0.18	0.31
3	B₂	670	589	23.59	38.08	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.312
O2	0.679	-0.246
O3	-0.679	-0.246

	Li1	O2	O3
Li1		1.7000	1.7000
O2	1.7000		1.3589
O3	1.7000	1.3589

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	66.443		Li1	O3	O2	66.443
O2	Li1	O3	47.115

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

using model chemistry: mPW1PW91/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	0.156
2	O	-0.078
3	O	-0.078

	x	y	z	Total
	0.000	0.000	2.857	2.857
CHELPG
AIM
ESP

<r²>	20.805
(<r²>)^1/2	4.561

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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