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	hartrees
Energy at 0K	-229.313416
Energy at 298.15K
HF Energy	-229.313416
Nuclear repulsion energy	124.256224

Atom	x (Å)	y (Å)	z (Å)
C1	1.490	0.911	0.000
C2	0.000	0.674	0.000
O3	-0.211	-0.762	0.000
O4	-1.483	-1.062	0.000
H5	1.688	1.986	0.000
H6	1.958	0.477	0.888
H7	1.958	0.477	-0.888
H8	-0.493	1.073	-0.892
H9	-0.493	1.073	0.892

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5083	2.3859	3.5676	1.0938	1.0933	1.0933	2.1798	2.1798
C2	1.5083		1.4518	2.2832	2.1381	2.1585	2.1585	1.0939	1.0939
O3	2.3859	1.4518		1.3064	3.3411	2.6511	2.6511	2.0593	2.0593
O4	3.5676	2.2832	1.3064		4.3986	3.8722	3.8722	2.5162	2.5162
H5	1.0938	2.1381	3.3411	4.3986		1.7718	1.7718	2.5271	2.5271
H6	1.0933	2.1585	2.6511	3.8722	1.7718		1.7758	3.0864	2.5218
H7	1.0933	2.1585	2.6511	3.8722	1.7718	1.7758		2.5218	3.0864
H8	2.1798	1.0939	2.0593	2.5162	2.5271	3.0864	2.5218		1.7831
H9	2.1798	1.0939	2.0593	2.5162	2.5271	2.5218	3.0864	1.7831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.403	C1	C2	H8	112.821
C1	C2	H9	112.821	C2	C1	H5	109.477
C2	C1	H6	111.125	C2	C1	H7	111.125
C2	O3	O4	111.632	O3	C2	H8	107.148
O3	C2	H9	107.148	H5	C1	H6	108.208
H5	C1	H7	108.208	H6	C1	H7	108.605
H8	C2	H9	109.170

Number	Element	Mulliken
1	C	-0.536
2	C	-0.156
3	O	-0.038
4	O	-0.189
5	H	0.180
6	H	0.189
7	H	0.189
8	H	0.181
9	H	0.181

All results from a given calculation for C₂H₅OO (ethylperoxy radical)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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	x	y	z	Total
	1.748	2.624	0.000	3.153
CHELPG
AIM
ESP

	x	y	z
x	6.119	1.004	0.000
y	1.004	5.106	0.000
z	0.000	0.000	4.152

<r²>	89.146
(<r²>)^1/2	9.442

All results from a given calculation for C2H5OO (ethylperoxy radical)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for C₂H₅OO (ethylperoxy radical)