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	hartrees
Energy at 0K	-157.889727
Energy at 298.15K
HF Energy	-157.889727
Nuclear repulsion energy	39.255296

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	1101	1085	11.74	7.42	0.43	0.60
2	A₁	711	701	106.51	36.21	0.10	0.18
3	B₂	508	501	38.18	2.36	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.385
O2	0.678	-0.260
O3	-0.678	-0.260

	Li1	O2	O3
Li1		1.7787	1.7787
O2	1.7787		1.3560
O3	1.7787	1.3560

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	67.593		Li1	O3	O2	67.593
O2	Li1	O3	44.813

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

using model chemistry: B97D3/Def2TZVPP

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	0.692
2	O	-0.346
3	O	-0.346

	x	y	z	Total
	0.000	0.000	5.734	5.734
CHELPG
AIM
ESP

<r²>	21.125
(<r²>)^1/2	4.596

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

using model chemistry: B97D3/Def2TZVPP

States and conformations

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