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	hartrees
Energy at 0K	-157.914470
Energy at 298.15K
HF Energy	-157.914470
Nuclear repulsion energy	39.126679

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	1139	1107	8.46	5.42	0.74	0.85
2	A₁	752	731	85.99	15.69	0.13	0.24
3	B₂	526	511	22.38	0.44	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.404
O2	0.677	-0.263
O3	-0.677	-0.263

	Li1	O2	O3
Li1		1.7991	1.7991
O2	1.7991		1.3542
O3	1.7991	1.3542

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	67.891		Li1	O3	O2	67.891
O2	Li1	O3	44.217

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

using model chemistry: TPSSh/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	0.512
2	O	-0.256
3	O	-0.256

	x	y	z	Total
	0.000	0.000	5.784	5.784
CHELPG
AIM
ESP

<r²>	21.253
(<r²>)^1/2	4.610

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

using model chemistry: TPSSh/cc-pVDZ

States and conformations

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