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	hartrees
Energy at 0K	-157.937338
Energy at 298.15K
HF Energy	-157.937338
Nuclear repulsion energy	38.784549

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	1054	1051	11.60	2.64	0.70	0.83
2	A₁	731	730	89.42	29.38	0.14	0.24
3	B₂	508	507	29.96	2.89	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.382
O2	0.691	-0.259
O3	-0.691	-0.259

	Li1	O2	O3
Li1		1.7804	1.7804
O2	1.7804		1.3813
O3	1.7804	1.3813

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	67.174		Li1	O3	O2	67.174
O2	Li1	O3	45.653

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

using model chemistry: BLYP/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	0.516
2	O	-0.258
3	O	-0.258

	x	y	z	Total
	0.000	0.000	5.446	5.446
CHELPG
AIM
ESP

<r²>	21.437
(<r²>)^1/2	4.630

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

using model chemistry: BLYP/6-311G*

States and conformations

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