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	hartrees
Energy at 0K	-157.636284
Energy at 298.15K
HF Energy	-157.164521
Nuclear repulsion energy	39.648836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1178	1178	4.26
2	A₁	756	756	130.45
3	B₂	503	503	4.69

Atom	y (Å)	z (Å)
Li1	0.000	1.371
O2	0.671	-0.257
O3	-0.671	-0.257

	Li1	O2	O3
Li1		1.7611	1.7611
O2	1.7611		1.3426
O3	1.7611	1.3426

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	67.594		Li1	O3	O2	67.594
O2	Li1	O3	44.811

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

using model chemistry: QCISD/Def2TZVPP

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/Def2TZVPP

States and conformations

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