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	hartrees
Energy at 0K	-157.878828
Energy at 298.15K
HF Energy	-157.878828
Nuclear repulsion energy	40.093463

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	1273	1273	6.74	14.93	0.41	0.58
2	A₁	781	781	128.09	6.46	0.23	0.37
3	B₂	547	547	24.05	0.29	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.366
O2	0.662	-0.256
O3	-0.662	-0.256

	Li1	O2	O3
Li1		1.7515	1.7515
O2	1.7515		1.3234
O3	1.7515	1.3234

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	67.803		Li1	O3	O2	67.803
O2	Li1	O3	44.395

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

using model chemistry: M06-2X/6-311G**

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	0.588
2	O	-0.294
3	O	-0.294

	x	y	z	Total
	0.000	0.000	5.747	5.747
CHELPG
AIM
ESP

<r²>	20.475
(<r²>)^1/2	4.525

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

using model chemistry: M06-2X/6-311G**

States and conformations

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