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	hartrees
Energy at 0K	-229.190151
Energy at 298.15K
HF Energy	-228.330519
Nuclear repulsion energy	123.869125

Atom	x (Å)	y (Å)	z (Å)
C1	1.495	0.909	0.000
C2	0.000	0.671	0.000
O3	-0.202	-0.769	0.000
O4	-1.498	-1.049	0.000
H5	1.694	1.982	0.000
H6	1.956	0.472	0.886
H7	1.956	0.472	-0.886
H8	-0.488	1.070	-0.890
H9	-0.488	1.070	0.890

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5135	2.3864	3.5758	1.0910	1.0906	1.0906	2.1788	2.1788
C2	1.5135		1.4538	2.2802	2.1421	2.1566	2.1566	1.0906	1.0906
O3	2.3864	1.4538		1.3254	3.3409	2.6423	2.6423	2.0629	2.0629
O4	3.5758	2.2802	1.3254		4.4012	3.8762	3.8762	2.5102	2.5102
H5	1.0910	2.1421	3.3409	4.4012		1.7702	1.7702	2.5265	2.5265
H6	1.0906	2.1566	2.6423	3.8762	1.7702		1.7721	3.0796	2.5159
H7	1.0906	2.1566	2.6423	3.8762	1.7702	1.7721		2.5159	3.0796
H8	2.1788	1.0906	2.0629	2.5102	2.5265	3.0796	2.5159		1.7800
H9	2.1788	1.0906	2.0629	2.5102	2.5265	2.5159	3.0796	1.7800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.057	C1	C2	H8	112.574
C1	C2	H9	112.574	C2	C1	H5	109.603
C2	C1	H6	110.773	C2	C1	H7	110.773
C2	O3	O4	110.177	O3	C2	H8	107.484
O3	C2	H9	107.484	H5	C1	H6	108.478
H5	C1	H7	108.478	H6	C1	H7	108.672
H8	C2	H9	109.388

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

using model chemistry: QCISD(T)/cc-pVTZ

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

using model chemistry: QCISD(T)/cc-pVTZ

States and conformations

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