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	hartrees
Energy at 0K	-157.835511
Energy at 298.15K
HF Energy	-157.686844
Nuclear repulsion energy	39.061444

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	1081	1081	7.28	2.33	0.44	0.61
2	A₁	726	726	132.73	5.60	0.25	0.40
3	B₂	521	521	32.57	0.09	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.394
O2	0.681	-0.261
O3	-0.681	-0.261

	Li1	O2	O3
Li1		1.7898	1.7898
O2	1.7898		1.3618
O3	1.7898	1.3618

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	67.640		Li1	O3	O2	67.640
O2	Li1	O3	44.720

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

using model chemistry: B2PLYP=FULLultrafine/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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Number	Element	Mulliken
1	Li	0.674
2	O	-0.337
3	O	-0.337

	x	y	z	Total
	0.000	0.000	6.041	6.041
CHELPG
AIM
ESP

<r²>	21.345
(<r²>)^1/2	4.620

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

using model chemistry: B2PLYP=FULLultrafine/TZVP

States and conformations

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