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	hartrees
Energy at 0K	-157.466509
Energy at 298.15K
HF Energy	-157.094590
Nuclear repulsion energy	38.977061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1150	1095	3.14
2	A₁	759	723	105.39
3	B₂	443	422	16.72

Atom	y (Å)	z (Å)
Li1	0.000	1.400
O2	0.682	-0.263
O3	-0.682	-0.263

	Li1	O2	O3
Li1		1.7968	1.7968
O2	1.7968		1.3634
O3	1.7968	1.3634

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	67.705		Li1	O3	O2	67.705
O2	Li1	O3	44.590

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

using model chemistry: QCISD/6-31G*

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: QCISD/6-31G*

States and conformations

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