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	hartrees
Energy at 0K	-157.436078
Energy at 298.15K
HF Energy	-157.096593
Nuclear repulsion energy	39.395716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1234	1142	3.62
2	A₁	774	716	120.55
3	B₂	628	581	144.42

Atom	y (Å)	z (Å)
Li1	0.000	1.395
O2	0.672	-0.262
O3	-0.672	-0.262

	Li1	O2	O3
Li1		1.7878	1.7878
O2	1.7878		1.3446
O3	1.7878	1.3446

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	67.911		Li1	O3	O2	67.911
O2	Li1	O3	44.178

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

using model chemistry: CISD/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: CISD/6-31G*

States and conformations

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