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	hartrees
Energy at 0K	-226.299213
Energy at 298.15K	-226.304697
HF Energy	-226.299213
Nuclear repulsion energy	119.014669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3414	3119	0.22
2	A'	3252	2971	0.66
3	A'	3229	2950	2.45
4	A'	1639	1497	4.63
5	A'	1591	1453	0.33
6	A'	1520	1388	1.42
7	A'	1389	1269	13.69
8	A'	1268	1158	3.82
9	A'	1170	1069	1.38
10	A'	1041	951	0.55
11	A'	838	766	9.55
12	A'	453	414	0.35
13	A'	270	247	0.30
14	A"	3425	3129	0.53
15	A"	3347	3057	3.58
16	A"	1629	1489	4.43
17	A"	1312	1199	0.43
18	A"	1104	1009	4.08
19	A"	822	751	2.84
20	A"	182	166	0.11
21	A"	47	43	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.522	0.995	0.000
C2	0.000	0.712	0.000
O3	-0.191	-0.835	0.000
O4	-1.538	-1.126	0.000
H5	1.703	2.087	0.000
H6	1.997	0.560	0.899
H7	1.997	0.560	-0.899
H8	-0.499	1.124	-0.908
H9	-0.499	1.124	0.908

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5479	2.5066	3.7227	1.1070	1.1060	1.1060	2.2193	2.2193
C2	1.5479		1.5586	2.3962	2.1888	2.1955	2.1955	1.1154	1.1154
O3	2.5066	1.5586		1.3775	3.4822	2.7464	2.7464	2.1814	2.1814
O4	3.7227	2.3962	1.3775		4.5633	4.0181	4.0181	2.6396	2.6396
H5	1.1070	2.1888	3.4822	4.5633		1.7965	1.7965	2.5689	2.5689
H6	1.1060	2.1955	2.7464	4.0181	1.7965		1.7975	3.1330	2.5593
H7	1.1060	2.1955	2.7464	4.0181	1.7965	1.7975		2.5593	3.1330
H8	2.2193	1.1154	2.1814	2.6396	2.5689	3.1330	2.5593		1.8165
H9	2.2193	1.1154	2.1814	2.6396	2.5689	2.5593	3.1330	1.8165

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.586	C1	C2	H8	111.849
C1	C2	H9	111.849	C2	C1	H5	109.948
C2	C1	H6	110.531	C2	C1	H7	110.531
C2	O3	O4	109.237	O3	C2	H8	108.189
O3	C2	H9	108.189	H5	C1	H6	108.537
H5	C1	H7	108.537	H6	C1	H7	108.701
H8	C2	H9	109.039

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

using model chemistry: PBEPBE/STO-3G

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	-0.239
2	C	-0.078
3	O	-0.038
4	O	-0.092
5	H	0.090
6	H	0.090
7	H	0.090
8	H	0.088
9	H	0.088

	x	y	z	Total
	0.932	1.638	0.000	1.884
CHELPG
AIM
ESP

	x	y	z
x	3.122	0.945	0.000
y	0.945	2.749	0.000
z	0.000	0.000	1.794

<r²>	93.807
(<r²>)^1/2	9.685

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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