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	hartrees
Energy at 0K	-157.490346
Energy at 298.15K
HF Energy	-157.109951
Nuclear repulsion energy	39.138151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1151	1151	3.86
2	A₁	754	754	99.07
3	B₂	518	518	14.86

Atom	y (Å)	z (Å)
Li1	0.000	1.415
O2	0.674	-0.265
O3	-0.674	-0.265

	Li1	O2	O3
Li1		1.8107	1.8107
O2	1.8107		1.3487
O3	1.8107	1.3487

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	68.134		Li1	O3	O2	68.134
O2	Li1	O3	43.732

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

using model chemistry: CCSD=FULL/cc-pVDZ

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/cc-pVDZ

States and conformations

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