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	hartrees
Energy at 0K	-155.791719
Energy at 298.15K
HF Energy	-155.791719
Nuclear repulsion energy	39.454197

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	1349	1349	0.33	93.54	0.59	0.74
2	A₁	864	864	9.90	139.72	0.20	0.34
3	B₂	657	657	32.40	79.89	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.319
O2	0.688	-0.247
O3	-0.688	-0.247

	Li1	O2	O3
Li1		1.7112	1.7112
O2	1.7112		1.3762
O3	1.7112	1.3762

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	66.290		Li1	O3	O2	66.290
O2	Li1	O3	47.420

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

using model chemistry: TPSSh/STO-3G

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	0.136
2	O	-0.068
3	O	-0.068

	x	y	z	Total
	0.000	0.000	2.674	2.674
CHELPG
AIM
ESP

<r²>	21.127
(<r²>)^1/2	4.596

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

using model chemistry: TPSSh/STO-3G

States and conformations

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