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	hartrees
Energy at 0K	-157.858067
Energy at 298.15K
HF Energy	-157.701455
Nuclear repulsion energy	39.457634

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	1104	1104	7.09	2.50	0.48	0.65
2	A₁	757	757	120.74	12.21	0.13	0.23
3	B₂	544	544	40.26	0.63	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.362
O2	0.678	-0.255
O3	-0.678	-0.255

	Li1	O2	O3
Li1		1.7537	1.7537
O2	1.7537		1.3561
O3	1.7537	1.3561

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	67.254		Li1	O3	O2	67.254
O2	Li1	O3	45.491

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

using model chemistry: B2PLYP/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	0.707
2	O	-0.353
3	O	-0.353

	x	y	z	Total
	0.000	0.000	5.772	5.772
CHELPG
AIM
ESP

<r²>	20.934
(<r²>)^1/2	4.575

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

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

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