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	hartrees
Energy at 0K	-228.936204
Energy at 298.15K	-228.942207
HF Energy	-228.258984
Nuclear repulsion energy	123.325829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3035	16.59
2	A'	3090	2965	14.54
3	A'	3073	2949	14.29
4	A'	1512	1450	2.52
5	A'	1500	1439	1.44
6	A'	1430	1372	20.95
7	A'	1380	1324	12.60
8	A'	1155	1109	7.31
9	A'	1115	1070	22.63
10	A'	1064	1020	11.04
11	A'	872	837	3.59
12	A'	513	492	8.31
13	A'	308	295	1.39
14	A"	3170	3041	32.07
15	A"	3145	3017	6.79
16	A"	1483	1422	5.32
17	A"	1279	1227	0.40
18	A"	1164	1116	5.02
19	A"	809	776	0.55
20	A"	236	227	0.50
21	A"	92	89	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.501	0.909	0.000
C2	0.000	0.669	0.000
O3	-0.202	-0.770	0.000
O4	-1.505	-1.047	0.000
H5	1.704	1.994	0.000
H6	1.967	0.464	0.896
H7	1.967	0.464	-0.896
H8	-0.493	1.078	-0.899
H9	-0.493	1.078	0.899

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5201	2.3915	3.5863	1.1039	1.1037	1.1037	2.1937	2.1937
C2	1.5201		1.4530	2.2823	2.1586	2.1713	2.1713	1.1038	1.1038
O3	2.3915	1.4530		1.3320	3.3575	2.6519	2.6519	2.0755	2.0755
O4	3.5863	2.2823	1.3320		4.4209	3.8914	3.8914	2.5194	2.5194
H5	1.1039	2.1586	3.3575	4.4209		1.7923	1.7923	2.5444	2.5444
H6	1.1037	2.1713	2.6519	3.8914	1.7923		1.7923	3.1066	2.5354
H7	1.1037	2.1713	2.6519	3.8914	1.7923	1.7923		2.5354	3.1066
H8	2.1937	1.1038	2.0755	2.5194	2.5444	3.1066	2.5354		1.7980
H9	2.1937	1.1038	2.0755	2.5194	2.5444	2.5354	3.1066	1.7980

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.082	C1	C2	H8	112.484
C1	C2	H9	112.484	C2	C1	H5	109.680
C2	C1	H6	110.699	C2	C1	H7	110.699
C2	O3	O4	109.991	O3	C2	H8	107.748
O3	C2	H9	107.748	H5	C1	H6	108.562
H5	C1	H7	108.562	H6	C1	H7	108.581
H8	C2	H9	109.061

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

using model chemistry: QCISD/cc-pVDZ

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/cc-pVDZ

States and conformations

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