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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	-150.899140
Energy at 298.15K	-150.900250
HF Energy	-150.899140
Nuclear repulsion energy	32.495003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3698	3537	28.46
2	A'	1462	1399	33.64
3	A'	1245	1191	34.58

Atom	x (Å)	y (Å)
O1	0.055	-0.602
O2	0.055	0.711
H3	-0.876	-0.873

	O1	O2	H3
O1		1.3124	0.9691
O2	1.3124		1.8365
H3	0.9691	1.8365

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

using model chemistry: wB97X-D/6-311G**

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	-150.810568
Energy at 298.15K
HF Energy	-150.810568
Nuclear repulsion energy	32.213103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4106	3927	648.42
2	Σ	1316	1258	44.83
3	Π	1335i	1277i	314.93
3	Π	1754i	1678i	398.80

	O1	O2	H3
O1		1.3088	0.9488
O2	1.3088		2.2576
H3	0.9488	2.2576

Number	Element	Mulliken
1	O	-0.319
2	O	-0.054
3	H	0.373

	x	y	z	Total
	0.000	0.000	-2.752	2.752
CHELPG
AIM
ESP

<r²>	15.292
(<r²>)^1/2	3.910

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

using model chemistry: wB97X-D/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C*V)

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