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	hartrees
Energy at 0K	-157.868856
Energy at 298.15K
HF Energy	-157.692978
Nuclear repulsion energy	39.524135

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	1113	1113	7.03	1.77	0.64	0.78
2	A₁	750	750	119.72	13.57	0.08	0.15
3	B₂	539	539	36.54	0.02	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.365
O2	0.676	-0.256
O3	-0.676	-0.256

	Li1	O2	O3
Li1		1.7558	1.7558
O2	1.7558		1.3516
O3	1.7558	1.3516

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	67.363		Li1	O3	O2	67.363
O2	Li1	O3	45.274

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

using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	Li	0.571
2	O	-0.285
3	O	-0.285

	x	y	z	Total
	0.000	0.000	5.733	5.733
CHELPG
AIM
ESP

<r²>	20.931
(<r²>)^1/2	4.575

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

using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)

States and conformations

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