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	hartrees
Energy at 0K	-156.969585
Energy at 298.15K
HF Energy	-156.969585
Nuclear repulsion energy	38.442244

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	1229	1179	0.42	17.95	0.09	0.17
2	A₁	848	813	80.74	6.71	0.30	0.47
3	B₂	585	561	11.10	1.16	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.349
O2	0.708	-0.253
O3	-0.708	-0.253

	Li1	O2	O3
Li1		1.7507	1.7507
O2	1.7507		1.4151
O3	1.7507	1.4151

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	66.163		Li1	O3	O2	66.163
O2	Li1	O3	47.675

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

using model chemistry: M06-2X/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	0.514
2	O	-0.257
3	O	-0.257

	x	y	z	Total
	0.000	0.000	5.528	5.528
CHELPG
AIM
ESP

<r²>	21.522
(<r²>)^1/2	4.639

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

using model chemistry: M06-2X/3-21G

States and conformations

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