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	hartrees
Energy at 0K	-157.898574
Energy at 298.15K
HF Energy	-157.898574
Nuclear repulsion energy	39.293766

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	1102	1102	11.25	8.85	0.45	0.62
2	A₁	711	711	105.45	43.12	0.07	0.13
3	B₂	504	504	36.32	2.74	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.385
O2	0.677	-0.260
O3	-0.677	-0.260

	Li1	O2	O3
Li1		1.7784	1.7784
O2	1.7784		1.3541
O3	1.7784	1.3541

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	67.623		Li1	O3	O2	67.623
O2	Li1	O3	44.753

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

using model chemistry: B97D3/aug-cc-pVQZ

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	0.641
2	O	-0.320
3	O	-0.320

	x	y	z	Total
	0.000	0.000	5.687	5.687
CHELPG
AIM
ESP

<r²>	21.135
(<r²>)^1/2	4.597

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

using model chemistry: B97D3/aug-cc-pVQZ

States and conformations

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