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	hartrees
Energy at 0K	-46.091101
Energy at 298.15K	-46.096923
HF Energy	-46.091101
Nuclear repulsion energy	69.495208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3095	3016	32.06
2	A'	3034	2957	18.15
3	A'	3007	2930	19.89
4	A'	1526	1487	9.51
5	A'	1511	1472	2.97
6	A'	1439	1403	17.24
7	A'	1378	1343	19.10
8	A'	1135	1106	6.44
9	A'	1099	1071	23.35
10	A'	1015	989	18.40
11	A'	808	788	7.66
12	A'	469	457	9.34
13	A'	288	281	1.47
14	A"	3122	3042	57.80
15	A"	3095	3016	0.01
16	A"	1504	1466	9.23
17	A"	1268	1235	0.00
18	A"	1145	1116	5.71
19	A"	810	789	1.86
20	A"	206	201	0.57
21	A"	60	58	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.512	0.962	0.000
C2	0.000	0.714	0.000
O3	-0.187	-0.785	0.000
O4	-1.530	-1.133	0.000
H5	1.704	2.043	0.000
H6	1.981	0.528	0.890
H7	1.981	0.528	-0.890
H8	-0.499	1.096	-0.897
H9	-0.499	1.096	0.897

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5321	2.4368	3.6938	1.0978	1.0957	1.0957	2.2062	2.2062
C2	1.5321		1.5101	2.3983	2.1609	2.1795	2.1795	1.0958	1.0958
O3	2.4368	1.5101		1.3877	3.4016	2.6862	2.6862	2.1077	2.1077
O4	3.6938	2.3983	1.3877		4.5327	3.9850	3.9850	2.6152	2.6152
H5	1.0978	2.1609	3.4016	4.5327		1.7787	1.7787	2.5599	2.5599
H6	1.0957	2.1795	2.6862	3.9850	1.7787		1.7801	3.1094	2.5445
H7	1.0957	2.1795	2.6862	3.9850	1.7787	1.7801		2.5445	3.1094
H8	2.2062	1.0958	2.1077	2.6152	2.5599	3.1094	2.5445		1.7942
H9	2.2062	1.0958	2.1077	2.6152	2.5599	2.5445	3.1094	1.7942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	106.444	C1	C2	H8	113.138
C1	C2	H9	113.138	C2	C1	H5	109.391
C2	C1	H6	110.988	C2	C1	H7	110.988
C2	O3	O4	111.642	O3	C2	H8	106.882
O3	C2	H9	106.882	H5	C1	H6	108.373
H5	C1	H7	108.373	H6	C1	H7	108.652
H8	C2	H9	109.904

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

using model chemistry: B3LYP/CEP-121G

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	-0.464
2	C	-0.116
3	O	-0.127
4	O	-0.127
5	H	0.160
6	H	0.172
7	H	0.172
8	H	0.165
9	H	0.165

	x	y	z	Total
	1.578	2.974	0.000	3.367
CHELPG
AIM
ESP

	x	y	z
x	6.034	1.248	0.000
y	1.248	4.987	0.000
z	0.000	0.000	3.879

<r²>	77.773
(<r²>)^1/2	8.819

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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