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	hartrees
Energy at 0K	-157.931935
Energy at 298.15K
HF Energy	-157.931935
Nuclear repulsion energy	39.415017

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	1144	1144	8.81	7.68	0.65	0.79
2	A₁	751	751	113.91	23.30	0.07	0.13
3	B₂	532	532	29.94	0.18	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.373
O2	0.677	-0.258
O3	-0.677	-0.258

	Li1	O2	O3
Li1		1.7657	1.7657
O2	1.7657		1.3531
O3	1.7657	1.3531

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	67.470		Li1	O3	O2	67.470
O2	Li1	O3	45.061

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

using model chemistry: TPSSh/daug-cc-pVDZ

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	0.467
2	O	-0.233
3	O	-0.233

	x	y	z	Total
	0.000	0.000	5.694	5.694
CHELPG
AIM
ESP

<r²>	21.006
(<r²>)^1/2	4.583

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

using model chemistry: TPSSh/daug-cc-pVDZ

States and conformations

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