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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	-150.889972
Energy at 298.15K	-150.891065
HF Energy	-150.889972
Nuclear repulsion energy	31.933173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3471	3423	8.47
2	A'	1400	1381	35.49
3	A'	1100	1085	18.50

Atom	x (Å)	y (Å)
O1	0.056	-0.614
O2	0.056	0.723
H3	-0.893	-0.867

	O1	O2	H3
O1		1.3369	0.9817
O2	1.3369		1.8509
H3	0.9817	1.8509

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

using model chemistry: B97D3/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	-150.802629
Energy at 298.15K
HF Energy	-150.802629
Nuclear repulsion energy	31.733594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3939	3883	502.74
2	Σ	1188	1172	28.69
3	Π	1294i	1276i	222.47
3	Π	1728i	1704i	267.94

Number	Element	Mulliken
1	O	-0.064
2	O	-0.170
3	H	0.235

	x	y	z	Total
	-1.671	-1.461	0.000	2.219
CHELPG
AIM
ESP

	x	y	z
x	1.281	0.255	0.000
y	0.255	2.371	0.000
z	0.000	0.000	0.910

<r²>	15.307
(<r²>)^1/2	3.912

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C*V)

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