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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	²A^"
1	2	no	C*V	²Π

	hartrees
Energy at 0K	-150.836478
Energy at 298.15K	-150.837569
HF Energy	-150.836478
Nuclear repulsion energy	31.806455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3470	3410	12.39
2	A'	1392	1368	29.14
3	A'	1104	1085	19.30

Atom	x (Å)	y (Å)
O1	0.056	-0.616
O2	0.056	0.726
H3	-0.896	-0.876

	O1	O2	H3
O1		1.3417	0.9864
O2	1.3417		1.8628
H3	0.9864	1.8628

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

using model chemistry: B97D3/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C*V)

	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

	hartrees
Energy at 0K	-150.749591
Energy at 298.15K
HF Energy	-150.749591
Nuclear repulsion energy	31.597458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3946	3878	559.25
2	Σ	1185	1164	34.97
3	Π	1290i	1268i	289.48
3	Π	1723i	1693i	337.60

Number	Element	Mulliken
1	O	-0.198
2	O	-0.165
3	H	0.363

	x	y	z	Total
	-1.816	-1.565	0.000	2.397
CHELPG
AIM
ESP

	x	y	z
x	1.421	0.229	0.000
y	0.229	2.537	0.000
z	0.000	0.000	1.085

<r²>	15.584
(<r²>)^1/2	3.948

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

using model chemistry: B97D3/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C*V)

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