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	hartrees
Energy at 0K	-157.798364
Energy at 298.15K
HF Energy	-157.798364
Nuclear repulsion energy	39.365918

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	1115	1115	12.93	6.03	0.49	0.66
2	A₁	738	738	99.88	36.00	0.10	0.18
3	B₂	531	531	39.63	3.22	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.369
O2	0.679	-0.257
O3	-0.679	-0.257

	Li1	O2	O3
Li1		1.7616	1.7616
O2	1.7616		1.3576
O3	1.7616	1.3576

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	67.336		Li1	O3	O2	67.336
O2	Li1	O3	45.327

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

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	0.668
2	O	-0.334
3	O	-0.334

	x	y	z	Total
	0.000	0.000	5.553	5.553
CHELPG
AIM
ESP

<r²>	21.107
(<r²>)^1/2	4.594

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

States and conformations

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