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	hartrees
Energy at 0K	-157.949599
Energy at 298.15K
HF Energy	-157.949599
Nuclear repulsion energy	39.547312

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	1165	1127	8.68	8.68	0.45	0.62
2	A₁	759	734	109.13	13.34	0.18	0.30
3	B₂	523	506	25.39	0.03	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.372
O2	0.674	-0.257
O3	-0.674	-0.257

	Li1	O2	O3
Li1		1.7627	1.7627
O2	1.7627		1.3473
O3	1.7627	1.3473

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	67.531		Li1	O3	O2	67.531
O2	Li1	O3	44.938

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

using model chemistry: B3LYP/6-311G**

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	0.552
2	O	-0.276
3	O	-0.276

	x	y	z	Total
	0.000	0.000	5.600	5.600
CHELPG
AIM
ESP

<r²>	20.856
(<r²>)^1/2	4.567

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

using model chemistry: B3LYP/6-311G**

States and conformations

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