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	hartrees
Energy at 0K	-157.916680
Energy at 298.15K
HF Energy	-157.916680
Nuclear repulsion energy	39.294418

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	1162	1127	8.70	5.74	0.74	0.85
2	A₁	760	737	86.89	14.34	0.14	0.25
3	B₂	525	510	21.91	0.35	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.400
O2	0.674	-0.263
O3	-0.674	-0.263

	Li1	O2	O3
Li1		1.7940	1.7940
O2	1.7940		1.3474
O3	1.7940	1.3474

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	67.943		Li1	O3	O2	67.943
O2	Li1	O3	44.115

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

using model chemistry: B3LYPultrafine/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	0.484
2	O	-0.242
3	O	-0.242

	x	y	z	Total
	0.000	0.000	5.729	5.729
CHELPG
AIM
ESP

<r²>	21.182
(<r²>)^1/2	4.602

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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