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	hartrees
Energy at 0K	-157.690151
Energy at 298.15K
HF Energy	-157.690151
Nuclear repulsion energy	37.446471

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	979	966	5.90	6.35	0.13	0.23
2	A₁	722	712	67.54	24.08	0.19	0.31
3	B₂	493	486	20.28	0.56	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.410
O2	0.720	-0.264
O3	-0.720	-0.264

	Li1	O2	O3
Li1		1.8229	1.8229
O2	1.8229		1.4404
O3	1.8229	1.4404

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	66.729		Li1	O3	O2	66.729
O2	Li1	O3	46.542

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

using model chemistry: PBEPBE/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	0.622
2	O	-0.311
3	O	-0.311

	x	y	z	Total
	0.000	0.000	6.006	6.006
CHELPG
AIM
ESP

<r²>	22.540
(<r²>)^1/2	4.748

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

using model chemistry: PBEPBE/6-31G

States and conformations

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