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	hartrees
Energy at 0K	-229.291976
Energy at 298.15K	-229.297785
HF Energy	-229.291976
Nuclear repulsion energy	122.628214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3076	3041	10.92
2	A'	3000	2966	13.20
3	A'	2995	2961	10.60
4	A'	1458	1442	8.32
5	A'	1441	1425	1.74
6	A'	1369	1354	21.01
7	A'	1320	1305	12.64
8	A'	1146	1133	9.63
9	A'	1097	1084	1.22
10	A'	984	973	12.34
11	A'	793	784	0.66
12	A'	486	480	9.12
13	A'	294	290	1.44
14	A"	3085	3050	20.78
15	A"	3055	3021	3.97
16	A"	1440	1424	9.48
17	A"	1226	1212	0.08
18	A"	1096	1084	4.64
19	A"	773	765	1.83
20	A"	212	209	0.22
21	A"	75	74	0.51

Atom	x (Å)	y (Å)	z (Å)
C1	1.496	0.938	0.000
C2	0.000	0.687	0.000
O3	-0.203	-0.776	0.000
O4	-1.496	-1.091	0.000
H5	1.684	2.023	0.000
H6	1.973	0.507	0.895
H7	1.973	0.507	-0.895
H8	-0.506	1.077	-0.899
H9	-0.506	1.077	0.899

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5167	2.4130	3.6154	1.1020	1.1014	1.1014	2.1986	2.1986
C2	1.5167		1.4774	2.3245	2.1500	2.1736	2.1736	1.1024	1.1024
O3	2.4130	1.4774		1.3316	3.3762	2.6797	2.6797	2.0814	2.0814
O4	3.6154	2.3245	1.3316		4.4520	3.9233	3.9233	2.5475	2.5475
H5	1.1020	2.1500	3.3762	4.4520		1.7838	1.7838	2.5498	2.5498
H6	1.1014	2.1736	2.6797	3.9233	1.7838		1.7897	3.1119	2.5429
H7	1.1014	2.1736	2.6797	3.9233	1.7838	1.7897		2.5429	3.1119
H8	2.1986	1.1024	2.0814	2.5475	2.5498	3.1119	2.5429		1.7979
H9	2.1986	1.1024	2.0814	2.5475	2.5498	2.5429	3.1119	1.7979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.388	C1	C2	H8	113.214
C1	C2	H9	113.214	C2	C1	H5	109.349
C2	C1	H6	111.253	C2	C1	H7	111.253
C2	O3	O4	111.582	O3	C2	H8	106.665
O3	C2	H9	106.665	H5	C1	H6	108.104
H5	C1	H7	108.104	H6	C1	H7	108.674
H8	C2	H9	109.257

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.541
2	C	-0.190
3	O	0.001
4	O	-0.210
5	H	0.183
6	H	0.193
7	H	0.193
8	H	0.186
9	H	0.186

	x	y	z	Total
	1.886	2.692	0.000	3.287
CHELPG
AIM
ESP

	x	y	z
x	6.507	1.135	0.000
y	1.135	5.577	0.000
z	0.000	0.000	4.341

<r²>	91.244
(<r²>)^1/2	9.552

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

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

States and conformations

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