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	hartrees
Energy at 0K	-157.740912
Energy at 298.15K
HF Energy	-157.740912
Nuclear repulsion energy	38.936399

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	1105	1098	12.38	10.91	0.26	0.42
2	A₁	737	733	70.56	35.40	0.11	0.19
3	B₂	517	514	27.63	5.59	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.411
O2	0.680	-0.265
O3	-0.680	-0.265

	Li1	O2	O3
Li1		1.8084	1.8084
O2	1.8084		1.3606
O3	1.8084	1.3606

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	67.901		Li1	O3	O2	67.901
O2	Li1	O3	44.197

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

using model chemistry: PBEPBEultrafine/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	0.457
2	O	-0.229
3	O	-0.229

	x	y	z	Total
	0.000	0.000	5.571	5.571
CHELPG
AIM
ESP

<r²>	21.520
(<r²>)^1/2	4.639

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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