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	hartrees
Energy at 0K	-157.829552
Energy at 298.15K
HF Energy	-157.829552
Nuclear repulsion energy	39.885541

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	1284	1216	5.60	10.39	0.54	0.70
2	A₁	793	751	111.18	8.56	0.20	0.33
3	B₂	567	537	22.70	0.03	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.377
O2	0.664	-0.258
O3	-0.664	-0.258

	Li1	O2	O3
Li1		1.7652	1.7652
O2	1.7652		1.3284
O3	1.7652	1.3284

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	67.897		Li1	O3	O2	67.897
O2	Li1	O3	44.205

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

using model chemistry: M06-2X/6-31G*

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	0.634
2	O	-0.317
3	O	-0.317

	x	y	z	Total
	0.000	0.000	5.816	5.816
CHELPG
AIM
ESP

<r²>	20.632
(<r²>)^1/2	4.542

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

using model chemistry: M06-2X/6-31G*

States and conformations

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