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	hartrees
Energy at 0K	-157.906762
Energy at 298.15K
HF Energy	-157.906762
Nuclear repulsion energy	40.033011

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	1226	1173	8.60	10.32	0.61	0.75
2	A₁	752	719	118.15	11.79	0.10	0.18
3	B₂	551	528	27.97	0.08	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.361
O2	0.664	-0.255
O3	-0.664	-0.255

	Li1	O2	O3
Li1		1.7476	1.7476
O2	1.7476		1.3282
O3	1.7476	1.3282

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	67.665		Li1	O3	O2	67.665
O2	Li1	O3	44.670

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

using model chemistry: B1B95/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	0.369
2	O	-0.185
3	O	-0.185

	x	y	z	Total
	0.000	0.000	5.576	5.576
CHELPG
AIM
ESP

<r²>	20.490
(<r²>)^1/2	4.527

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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