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	hartrees
Energy at 0K	-157.791292
Energy at 298.15K
HF Energy	-157.791292
Nuclear repulsion energy	39.289788

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	1111	1104	13.35	6.03	0.57	0.72
2	A₁	734	729	94.95	30.84	0.08	0.15
3	B₂	524	521	33.63	3.49	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.372
O2	0.680	-0.257
O3	-0.680	-0.257

	Li1	O2	O3
Li1		1.7657	1.7657
O2	1.7657		1.3599
O3	1.7657	1.3599

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	67.352		Li1	O3	O2	67.352
O2	Li1	O3	45.297

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	0.324
2	O	-0.162
3	O	-0.162

	x	y	z	Total
	0.000	0.000	5.376	5.376
CHELPG
AIM
ESP

<r²>	21.105
(<r²>)^1/2	4.594

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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