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	hartrees
Energy at 0K	-157.897489
Energy at 298.15K
HF Energy	-157.897489
Nuclear repulsion energy	39.891482

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	1201	1201	7.72	8.66	0.66	0.80
2	A₁	749	749	120.21	20.08	0.07	0.13
3	B₂	533	533	31.36	0.19	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.363
O2	0.667	-0.256
O3	-0.667	-0.256

	Li1	O2	O3
Li1		1.7505	1.7505
O2	1.7505		1.3344
O3	1.7505	1.3344

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	67.596		Li1	O3	O2	67.596
O2	Li1	O3	44.808

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

using model chemistry: B3PW91/daug-cc-pVTZ

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	0.695
2	O	-0.348
3	O	-0.348

	x	y	z	Total
	0.000	0.000	5.678	5.678
CHELPG
AIM
ESP

<r²>	20.657
(<r²>)^1/2	4.545

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

using model chemistry: B3PW91/daug-cc-pVTZ

States and conformations

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