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	hartrees
Energy at 0K	-157.854191
Energy at 298.15K
HF Energy	-157.854191
Nuclear repulsion energy	39.726080

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	1228	1169	8.08	14.52	0.72	0.84
2	A₁	741	705	131.82	17.89	0.13	0.23
3	B₂	516	491	26.71	0.01	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.380
O2	0.667	-0.259
O3	-0.667	-0.259

	Li1	O2	O3
Li1		1.7696	1.7696
O2	1.7696		1.3348
O3	1.7696	1.3348

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	67.842		Li1	O3	O2	67.842
O2	Li1	O3	44.316

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

using model chemistry: mPW1PW91/6-31+G**

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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	x	y	z	Total
	0.000	0.000	5.970	5.970
CHELPG
AIM
ESP

<r²>	20.903
(<r²>)^1/2	4.572

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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