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	hartrees
Energy at 0K	-157.877097
Energy at 298.15K
HF Energy	-157.877097
Nuclear repulsion energy	38.824158

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	1079	1064	10.76	5.21	0.72	0.84
2	A₁	684	674	125.23	11.24	0.18	0.30
3	B₂	482	476	30.00	1.14	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.420
O2	0.681	-0.266
O3	-0.681	-0.266

	Li1	O2	O3
Li1		1.8192	1.8192
O2	1.8192		1.3623
O3	1.8192	1.3623

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	68.012		Li1	O3	O2	68.012
O2	Li1	O3	43.977

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

using model chemistry: B97D3/TZVP

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	0.665
2	O	-0.333
3	O	-0.333

	x	y	z	Total
	0.000	0.000	6.049	6.049
CHELPG
AIM
ESP

<r²>	21.533
(<r²>)^1/2	4.640

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

using model chemistry: B97D3/TZVP

States and conformations

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