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	hartrees
Energy at 0K	-157.674725
Energy at 298.15K
HF Energy	-157.674725
Nuclear repulsion energy	38.190665

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	1071	1024	4.29	17.08	0.24	0.38
2	A₁	751	718	91.67	10.37	0.27	0.42
3	B₂	497	475	14.55	0.40	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.405
O2	0.701	-0.263
O3	-0.701	-0.263

	Li1	O2	O3
Li1		1.8095	1.8095
O2	1.8095		1.4022
O3	1.8095	1.4022

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	67.204		Li1	O3	O2	67.204
O2	Li1	O3	45.593

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

using model chemistry: PBE1PBE/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	0.681
2	O	-0.341
3	O	-0.341

	x	y	z	Total
	0.000	0.000	6.295	6.295
CHELPG
AIM
ESP

<r²>	21.919
(<r²>)^1/2	4.682

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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