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	hartrees
Energy at 0K	-157.031674
Energy at 298.15K
HF Energy	-157.031674
Nuclear repulsion energy	37.445760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	1057	1052	1.00	7.88	0.02	0.04
2	A₁	777	773	47.43	27.55	0.14	0.24
3	B₂	551	548	16.43	2.38	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.362
O2	0.732	-0.255
O3	-0.732	-0.255

	Li1	O2	O3
Li1		1.7749	1.7749
O2	1.7749		1.4639
O3	1.7749	1.4639

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	65.644		Li1	O3	O2	65.644
O2	Li1	O3	48.712

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

using model chemistry: BLYP/3-21G

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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Number	Element	Mulliken
1	Li	0.408
2	O	-0.204
3	O	-0.204

	x	y	z	Total
	0.000	0.000	5.024	5.024
CHELPG
AIM
ESP

<r²>	22.448
(<r²>)^1/2	4.738

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

using model chemistry: BLYP/3-21G

States and conformations

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