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	hartrees
Energy at 0K	-157.678270
Energy at 298.15K
HF Energy	-157.172032
Nuclear repulsion energy	39.817972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1203	1143	4.22
2	A₁	760	723	126.94
3	B₂	534	508	25.28

Atom	y (Å)	z (Å)
Li1	0.000	1.370
O2	0.667	-0.257
O3	-0.667	-0.257

	Li1	O2	O3
Li1		1.7585	1.7585
O2	1.7585		1.3347
O3	1.7585	1.3347

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	67.697		Li1	O3	O2	67.697
O2	Li1	O3	44.606

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

using model chemistry: CCSD/cc-pVQZ

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/cc-pVQZ

States and conformations

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