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	hartrees
Energy at 0K	-157.944143
Energy at 298.15K
HF Energy	-157.944143
Nuclear repulsion energy	39.395984

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	1142	1100	8.67	8.51	0.44	0.61
2	A₁	752	724	108.08	13.47	0.18	0.30
3	B₂	528	509	25.24	0.01	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.374
O2	0.677	-0.258
O3	-0.677	-0.258

	Li1	O2	O3
Li1		1.7660	1.7660
O2	1.7660		1.3540
O3	1.7660	1.3540

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	67.459		Li1	O3	O2	67.459
O2	Li1	O3	45.081

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

using model chemistry: TPSSh/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	0.570
2	O	-0.285
3	O	-0.285

	x	y	z	Total
	0.000	0.000	5.626	5.626
CHELPG
AIM
ESP

<r²>	20.912
(<r²>)^1/2	4.573

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

using model chemistry: TPSSh/6-311G*

States and conformations

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