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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	-150.977470
Energy at 298.15K	-150.978572
HF Energy	-150.977470
Nuclear repulsion energy	32.177537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3599	3465	23.38
2	A'	1436	1382	39.58
3	A'	1166	1122	28.46

Atom	x (Å)	y (Å)
O1	0.055	-0.606
O2	0.055	0.717
H3	-0.878	-0.882

	O1	O2	H3
O1		1.3228	0.9732
O2	1.3228		1.8510
H3	0.9732	1.8510

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

using model chemistry: B3LYP/Def2TZVPP

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	-150.891141
Energy at 298.15K
HF Energy	-150.891141
Nuclear repulsion energy	31.905894

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3970	3821	599.45
2	Σ	1233	1187	40.19
3	Π	1308i	1259i	248.55
3	Π	1722i	1657i	284.44

Number	Element	Mulliken
1	O	-0.063
2	O	-0.165
3	H	0.228

	x	y	z	Total
	-1.726	-1.446	0.000	2.252
CHELPG
AIM
ESP

	x	y	z
x	1.337	0.240	0.000
y	0.240	2.438	0.000
z	0.000	0.000	1.009

<r²>	15.311
(<r²>)^1/2	3.913

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C*V)

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