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	hartrees
Energy at 0K	-157.694830
Energy at 298.15K
HF Energy	-157.156846
Nuclear repulsion energy	39.931464

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1210	1210	4.57
2	A₁	755	755	131.07
3	B₂	545	545	25.54

Atom	y (Å)	z (Å)
Li1	0.000	1.365
O2	0.666	-0.256
O3	-0.666	-0.256

	Li1	O2	O3
Li1		1.7518	1.7518
O2	1.7518		1.3317
O3	1.7518	1.3317

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	67.662		Li1	O3	O2	67.662
O2	Li1	O3	44.677

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

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

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

States and conformations

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