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	hartrees
Energy at 0K	-156.862511
Energy at 298.15K
HF Energy	-156.862511
Nuclear repulsion energy	38.295192

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	1179	1133	0.60	15.00	0.09	0.17
2	A₁	821	788	72.27	12.33	0.21	0.35
3	B₂	567	544	11.37	0.13	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.353
O2	0.710	-0.254
O3	-0.710	-0.254

	Li1	O2	O3
Li1		1.7565	1.7565
O2	1.7565		1.4209
O3	1.7565	1.4209

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	66.142		Li1	O3	O2	66.142
O2	Li1	O3	47.716

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

using model chemistry: PBE1PBE/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	0.504
2	O	-0.252
3	O	-0.252

	x	y	z	Total
	0.000	0.000	5.439	5.439
CHELPG
AIM
ESP

<r²>	21.638
(<r²>)^1/2	4.652

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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