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	hartrees
Energy at 0K	-157.727091
Energy at 298.15K
HF Energy	-157.727091
Nuclear repulsion energy	39.017553

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	1123	1107	9.91	4.00	0.58	0.73
2	A₁	752	742	79.17	31.41	0.13	0.23
3	B₂	542	534	28.04	3.38	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.391
O2	0.683	-0.261
O3	-0.683	-0.261

	Li1	O2	O3
Li1		1.7876	1.7876
O2	1.7876		1.3652
O3	1.7876	1.3652

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	67.551		Li1	O3	O2	67.551
O2	Li1	O3	44.897

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	0.563
2	O	-0.281
3	O	-0.281

	x	y	z	Total
	0.000	0.000	5.485	5.485
CHELPG
AIM
ESP

<r²>	21.338
(<r²>)^1/2	4.619

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)