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	hartrees
Energy at 0K	-156.871580
Energy at 298.15K
HF Energy	-156.777650
Nuclear repulsion energy	37.606085

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	1048	1048	1.11	165.58	0.43	0.60
2	A₁	812	812	67.99	18.02	0.14	0.24
3	B₂	606	606	34.51	0.75	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.351
O2	0.730	-0.253
O3	-0.730	-0.253

	Li1	O2	O3
Li1		1.7629	1.7629
O2	1.7629		1.4599
O3	1.7629	1.4599

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	65.540		Li1	O3	O2	65.540
O2	Li1	O3	48.920

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

using model chemistry: B2PLYP/3-21G

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	0.470
2	O	-0.235
3	O	-0.235

	x	y	z	Total
	0.000	0.000	5.342	5.342
CHELPG
AIM
ESP

<r²>	22.143
(<r²>)^1/2	4.706

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

using model chemistry: B2PLYP/3-21G

States and conformations

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