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	hartrees
Energy at 0K	-157.760486
Energy at 298.15K
HF Energy	-157.760486
Nuclear repulsion energy	39.196752

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	1110	1110	12.66	7.64	0.42	0.59
2	A₁	734	734	99.99	45.91	0.07	0.13
3	B₂	521	521	35.48	2.64	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.383
O2	0.680	-0.259
O3	-0.680	-0.259

	Li1	O2	O3
Li1		1.7778	1.7778
O2	1.7778		1.3596
O3	1.7778	1.3596

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	67.519		Li1	O3	O2	67.519
O2	Li1	O3	44.963

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

using model chemistry: PBEPBE/daug-cc-pVDZ

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	0.444
2	O	-0.222
3	O	-0.222

	x	y	z	Total
	0.000	0.000	5.610	5.610
CHELPG
AIM
ESP

<r²>	21.323
(<r²>)^1/2	4.618

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

using model chemistry: PBEPBE/daug-cc-pVDZ

States and conformations

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