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	hartrees
Energy at 0K	-157.867499
Energy at 298.15K
HF Energy	-157.867499
Nuclear repulsion energy	40.105278

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	1272	1272	6.34	12.30	0.49	0.66
2	A₁	785	785	128.48	13.11	0.08	0.14
3	B₂	555	555	29.02	0.01	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.365
O2	0.662	-0.256
O3	-0.662	-0.256

	Li1	O2	O3
Li1		1.7508	1.7508
O2	1.7508		1.3231
O3	1.7508	1.3231

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	67.800		Li1	O3	O2	67.800
O2	Li1	O3	44.400

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

using model chemistry: M06-2X/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	0.510
2	O	-0.255
3	O	-0.255

	x	y	z	Total
	0.000	0.000	5.763	5.763
CHELPG
AIM
ESP

<r²>	20.540
(<r²>)^1/2	4.532

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

using model chemistry: M06-2X/daug-cc-pVDZ

States and conformations

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