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	hartrees
Energy at 0K	-229.337270
Energy at 298.15K	-229.343082
HF Energy	-229.337270
Nuclear repulsion energy	122.914849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3062	3034	13.86
2	A'	2988	2961	17.08
3	A'	2986	2959	7.58
4	A'	1456	1442	7.16
5	A'	1438	1425	1.11
6	A'	1365	1352	21.17
7	A'	1321	1309	9.40
8	A'	1139	1128	9.57
9	A'	1096	1086	0.46
10	A'	983	974	11.50
11	A'	791	784	0.69
12	A'	488	484	9.20
13	A'	293	291	1.60
14	A"	3069	3041	26.59
15	A"	3037	3009	5.58
16	A"	1434	1421	8.51
17	A"	1228	1217	0.20
18	A"	1098	1088	5.05
19	A"	774	767	2.24
20	A"	206	204	0.28
21	A"	73	73	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	1.493	0.936	0.000
C2	0.000	0.686	0.000
O3	-0.204	-0.776	0.000
O4	-1.492	-1.088	0.000
H5	1.688	2.019	0.000
H6	1.967	0.503	0.893
H7	1.967	0.503	-0.893
H8	-0.505	1.076	-0.897
H9	-0.505	1.076	0.897

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5141	2.4102	3.6068	1.1001	1.0995	1.0995	2.1950	2.1950
C2	1.5141		1.4755	2.3179	2.1506	2.1676	2.1676	1.1006	1.1006
O3	2.4102	1.4755		1.3258	3.3743	2.6725	2.6725	2.0789	2.0789
O4	3.6068	2.3179	1.3258		4.4456	3.9105	3.9105	2.5414	2.5414
H5	1.1001	2.1506	3.3743	4.4456		1.7813	1.7813	2.5501	2.5501
H6	1.0995	2.1676	2.6725	3.9105	1.7813		1.7857	3.1051	2.5376
H7	1.0995	2.1676	2.6725	3.9105	1.7813	1.7857		2.5376	3.1051
H8	2.1950	1.1006	2.0789	2.5414	2.5501	3.1051	2.5376		1.7932
H9	2.1950	1.1006	2.0789	2.5414	2.5501	2.5376	3.1051	1.7932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.448	C1	C2	H8	113.226
C1	C2	H9	113.226	C2	C1	H5	109.691
C2	C1	H6	111.074	C2	C1	H7	111.074
C2	O3	O4	111.561	O3	C2	H8	106.706
O3	C2	H9	106.706	H5	C1	H6	108.158
H5	C1	H7	108.158	H6	C1	H7	108.591
H8	C2	H9	109.100

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

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

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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Number	Element	Mulliken
1	C	-0.368
2	C	-0.061
3	O	-0.111
4	O	-0.165
5	H	0.136
6	H	0.141
7	H	0.141
8	H	0.144
9	H	0.144

	x	y	z	Total
	1.683	2.438	0.000	2.962
CHELPG
AIM
ESP

	x	y	z
x	5.903	1.078	0.000
y	1.078	5.011	0.000
z	0.000	0.000	3.970

<r²>	90.624
(<r²>)^1/2	9.520

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

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

States and conformations

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