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	hartrees
Energy at 0K	-157.140662
Energy at 298.15K
HF Energy	-157.140662
Nuclear repulsion energy	40.737409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1441	1441	5.03
2	A₁	759	759	161.42
3	B₂	410	410	40.89

Atom	y (Å)	z (Å)
Li1	0.000	1.385
O2	0.643	-0.260
O3	-0.643	-0.260

	Li1	O2	O3
Li1		1.7660	1.7660
O2	1.7660		1.2851
O3	1.7660	1.2851

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	68.665		Li1	O3	O2	68.665
O2	Li1	O3	42.671

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

using model chemistry: ROHF/TZVP

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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You are here: Calculated > Energy > Optimized > Energy

Number	Element	Mulliken
1	Li	0.755
2	O	-0.377
3	O	-0.377

	x	y	z	Total
	0.000	0.000	6.404	6.404
CHELPG
AIM
ESP

<r²>	20.185
(<r²>)^1/2	4.493

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

using model chemistry: ROHF/TZVP

States and conformations

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