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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	-150.895013
Energy at 298.15K	-150.896105
HF Energy	-150.895013
Nuclear repulsion energy	31.939493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3463	3410	8.96
2	A'	1399	1377	34.26
3	A'	1097	1080	16.56

Atom	x (Å)	y (Å)
O1	0.056	-0.614
O2	0.056	0.722
H3	-0.893	-0.870

	O1	O2	H3
O1		1.3361	0.9827
O2	1.3361		1.8536
H3	0.9827	1.8536

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-150.808289
Energy at 298.15K
HF Energy	-150.808289
Nuclear repulsion energy	31.749966

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3902	3842	488.24
2	Σ	1179	1161	26.95
3	Π	1291i	1271i	206.64
3	Π	1727i	1701i	217.46

Number	Element	Mulliken
1	O	-0.030
2	O	-0.213
3	H	0.243

	x	y	z	Total
	-1.627	-1.486	0.000	2.203
CHELPG
AIM
ESP

	x	y	z
x	1.853	0.254	0.000
y	0.254	2.818	0.000
z	0.000	0.000	1.488

<r²>	15.488
(<r²>)^1/2	3.935

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C*V)

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