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	hartrees
Energy at 0K	-157.902183
Energy at 298.15K
HF Energy	-157.902183
Nuclear repulsion energy	39.370777

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	1178	1132	7.12	6.33	0.51	0.68
2	A₁	774	744	96.24	13.29	0.17	0.29
3	B₂	550	528	22.92	0.22	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.381
O2	0.676	-0.259
O3	-0.676	-0.259

	Li1	O2	O3
Li1		1.7736	1.7736
O2	1.7736		1.3520
O3	1.7736	1.3520

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	67.595		Li1	O3	O2	67.595
O2	Li1	O3	44.810

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

using model chemistry: B3LYP/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	0.592
2	O	-0.296
3	O	-0.296

	x	y	z	Total
	0.000	0.000	5.627	5.627
CHELPG
AIM
ESP

<r²>	21.015
(<r²>)^1/2	4.584

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

using model chemistry: B3LYP/6-31G**

States and conformations

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