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	hartrees
Energy at 0K	-157.741599
Energy at 298.15K
HF Energy	-157.741599
Nuclear repulsion energy	39.279368

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	1129	1117	11.35	4.21	0.53	0.70
2	A₁	761	754	82.97	31.39	0.08	0.16
3	B₂	551	546	32.04	4.10	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.380
O2	0.679	-0.259
O3	-0.679	-0.259

	Li1	O2	O3
Li1		1.7733	1.7733
O2	1.7733		1.3571
O3	1.7733	1.3571

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	67.503		Li1	O3	O2	67.503
O2	Li1	O3	44.995

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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	0.464
2	O	-0.232
3	O	-0.232

	x	y	z	Total
	0.000	0.000	5.292	5.292
CHELPG
AIM
ESP

<r²>	21.124
(<r²>)^1/2	4.596

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

States and conformations

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