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	hartrees
Energy at 0K	-157.910572
Energy at 298.15K
HF Energy	-157.910572
Nuclear repulsion energy	39.382678

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	1164	1121	9.77	13.01	0.66	0.79
2	A₁	741	713	125.21	16.92	0.14	0.25
3	B₂	513	494	27.73	0.05	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.378
O2	0.676	-0.258
O3	-0.676	-0.258

	Li1	O2	O3
Li1		1.7711	1.7711
O2	1.7711		1.3525
O3	1.7711	1.3525

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	67.554		Li1	O3	O2	67.554
O2	Li1	O3	44.892

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

using model chemistry: B3LYPultrafine/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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Number	Element	Mulliken
1	Li	0.503
2	O	-0.251
3	O	-0.251

	x	y	z	Total
	0.000	0.000	5.894	5.894
CHELPG
AIM
ESP

<r²>	21.193
(<r²>)^1/2	4.604

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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