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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	-150.871557
Energy at 298.15K	-150.872648
HF Energy	-150.871557
Nuclear repulsion energy	31.935927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3475	3425	7.46
2	A'	1393	1374	27.82
3	A'	1097	1082	18.56

Atom	x (Å)	y (Å)
O1	0.056	-0.614
O2	0.056	0.723
H3	-0.891	-0.873

	O1	O2	H3
O1		1.3364	0.9819
O2	1.3364		1.8553
H3	0.9819	1.8553

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

using model chemistry: B97D3/6-311G**

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	-150.783424
Energy at 298.15K
HF Energy	-150.783424
Nuclear repulsion energy	31.708059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3978	3921	534.61
2	Σ	1191	1174	30.96
3	Π	1311i	1293i	284.53
3	Π	1749i	1724i	367.09

Number	Element	Mulliken
1	O	-0.120
2	O	-0.158
3	H	0.278

	x	y	z	Total
	-1.787	-1.481	0.000	2.321
CHELPG
AIM
ESP

	x	y	z
x	1.053	0.274	0.000
y	0.274	2.174	0.000
z	0.000	0.000	0.693

<r²>	15.293
(<r²>)^1/2	3.911

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

using model chemistry: B97D3/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C*V)

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