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	hartrees
Energy at 0K	-157.847178
Energy at 298.15K
HF Energy	-157.847178
Nuclear repulsion energy	39.689935

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	1239	1175	6.18	8.45	0.53	0.69
2	A₁	775	735	104.19	11.18	0.17	0.29
3	B₂	551	522	22.16	0.07	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.384
O2	0.668	-0.259
O3	-0.668	-0.259

	Li1	O2	O3
Li1		1.7735	1.7735
O2	1.7735		1.3351
O3	1.7735	1.3351

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	67.890		Li1	O3	O2	67.890
O2	Li1	O3	44.220

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

using model chemistry: mPW1PW91/6-31G*

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	5.768	5.768
CHELPG
AIM
ESP

<r²>	20.772
(<r²>)^1/2	4.558

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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