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	hartrees
Energy at 0K	-150.972012
Energy at 298.15K	-150.973111
HF Energy	-150.972012
Nuclear repulsion energy	32.030699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3562	3438	17.65
2	A'	1423	1374	37.31
3	A'	1141	1101	25.38

Atom	x (Å)	y (Å)
O1	0.056	-0.612
O2	0.056	0.721
H3	-0.889	-0.866

	O1	O2	H3
O1		1.3327	0.9785
O2	1.3327		1.8468
H3	0.9785	1.8468

Number	Element	Mulliken
1	O	-0.055
2	O	-0.195
3	H	0.251

All results from a given calculation for HO₂ (Hydroperoxy radical)

using model chemistry: TPSSh/aug-cc-pVTZ

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
	-1.653	-1.417	0.000	2.177
CHELPG
AIM
ESP

	x	y	z
x	1.774	0.237	0.000
y	0.237	2.764	0.000
z	0.000	0.000	1.448

<r²>	15.422
(<r²>)^1/2	3.927

All results from a given calculation for HO2 (Hydroperoxy radical)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for HO₂ (Hydroperoxy radical)