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	hartrees
Energy at 0K	-157.759079
Energy at 298.15K
HF Energy	-157.759079
Nuclear repulsion energy	39.161973

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	1110	1103	13.36	6.57	0.44	0.61
2	A₁	734	729	102.00	42.99	0.08	0.14
3	B₂	518	515	34.66	2.64	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.387
O2	0.680	-0.260
O3	-0.680	-0.260

	Li1	O2	O3
Li1		1.7821	1.7821
O2	1.7821		1.3596
O3	1.7821	1.3596

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	67.575		Li1	O3	O2	67.575
O2	Li1	O3	44.849

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

using model chemistry: PBEPBE/aug-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	0.498
2	O	-0.249
3	O	-0.249

	x	y	z	Total
	0.000	0.000	5.601	5.601
CHELPG
AIM
ESP

<r²>	21.347
(<r²>)^1/2	4.620

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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