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	hartrees
Energy at 0K	-156.872743
Energy at 298.15K
HF Energy	-156.777653
Nuclear repulsion energy	37.607363

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	998	1.11	165.64	0.43	0.60
2	A₁	811	773	67.96	18.00	0.14	0.24
3	B₂	606	577	34.53	0.74	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		1.7628	1.7628
O2	1.7628		1.4599
O3	1.7628	1.4599

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	65.538		Li1	O3	O2	65.538
O2	Li1	O3	48.923

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

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for LiO2 (Lithium dioxide)

using model chemistry: B2PLYP=FULL/3-21G

States and conformations

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