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	hartrees
Energy at 0K	-157.174292
Energy at 298.15K
HF Energy	-157.174292
Nuclear repulsion energy	40.959763

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	1419	1289	2.36	411.58	0.30	0.46
2	A₁	796	723	146.20	4.03	0.07	0.13
3	B₂	528	480	5.39	2.15	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.352
O2	0.644	-0.254
O3	-0.644	-0.254

	Li1	O2	O3
Li1		1.7302	1.7302
O2	1.7302		1.2887
O3	1.7302	1.2887

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	68.135		Li1	O3	O2	68.135
O2	Li1	O3	43.730

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

using model chemistry: HF/cc-pVQZ

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

	x	y	z	Total
	0.000	0.000	5.898	5.898
CHELPG
AIM
ESP

<r²>	19.868
(<r²>)^1/2	4.457

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

using model chemistry: HF/cc-pVQZ

States and conformations

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