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	hartrees
Energy at 0K	-228.045361
Energy at 298.15K	-228.051265
HF Energy	-228.045361
Nuclear repulsion energy	121.270568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3039	10.69
2	A'	3109	2984	9.71
3	A'	3088	2964	6.39
4	A'	1567	1504	9.90
5	A'	1556	1493	3.62
6	A'	1463	1404	19.68
7	A'	1381	1326	14.84
8	A'	1157	1111	8.88
9	A'	1129	1083	34.17
10	A'	1032	990	13.81
11	A'	852	818	1.60
12	A'	479	460	9.96
13	A'	289	278	0.75
14	A"	3183	3056	25.60
15	A"	3157	3030	1.03
16	A"	1548	1486	10.09
17	A"	1306	1253	0.63
18	A"	1156	1110	5.00
19	A"	844	810	3.76
20	A"	219	210	0.44
21	A"	81	78	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.496	0.942	0.000
C2	0.000	0.687	0.000
O3	-0.161	-0.795	0.000
O4	-1.538	-1.073	0.000
H5	1.692	2.019	0.000
H6	1.955	0.500	0.889
H7	1.955	0.500	-0.889
H8	-0.492	1.077	-0.894
H9	-0.492	1.077	0.894

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5172	2.4001	3.6420	1.0947	1.0938	1.0938	2.1833	2.1833
C2	1.5172		1.4901	2.3374	2.1534	2.1555	2.1555	1.0924	1.0924
O3	2.4001	1.4901		1.4048	3.3689	2.6348	2.6348	2.1004	2.1004
O4	3.6420	2.3374	1.4048		4.4715	3.9324	3.9324	2.5531	2.5531
H5	1.0947	2.1534	3.3689	4.4715		1.7797	1.7797	2.5405	2.5405
H6	1.0938	2.1555	2.6348	3.9324	1.7797		1.7773	3.0817	2.5138
H7	1.0938	2.1555	2.6348	3.9324	1.7797	1.7773		2.5138	3.0817
H8	2.1833	1.0924	2.1004	2.5531	2.5405	3.0817	2.5138		1.7880
H9	2.1833	1.0924	2.1004	2.5531	2.5405	2.5138	3.0817	1.7880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	105.892	C1	C2	H8	112.556
C1	C2	H9	112.556	C2	C1	H5	110.014
C2	C1	H6	110.236	C2	C1	H7	110.236
C2	O3	O4	107.654	O3	C2	H8	107.852
O3	C2	H9	107.852	H5	C1	H6	108.821
H5	C1	H7	108.821	H6	C1	H7	108.674
H8	C2	H9	109.843

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

using model chemistry: HSEh1PBE/3-21G*

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	-0.666
2	C	-0.195
3	O	-0.232
4	O	-0.109
5	H	0.230
6	H	0.242
7	H	0.242
8	H	0.244
9	H	0.244

	x	y	z	Total
	1.258	2.510	0.000	2.808
CHELPG
AIM
ESP

	x	y	z
x	5.089	1.030	0.000
y	1.030	4.030	0.000
z	0.000	0.000	3.243

<r²>	91.138
(<r²>)^1/2	9.547

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

using model chemistry: HSEh1PBE/3-21G*

States and conformations

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