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	hartrees
Energy at 0K	-229.285719
Energy at 298.15K	-229.291502
HF Energy	-229.285719
Nuclear repulsion energy	122.796980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3075	3057	9.58
2	A'	2987	2970	9.00
3	A'	2982	2964	15.19
4	A'	1427	1419	5.06
5	A'	1411	1403	0.55
6	A'	1345	1337	17.68
7	A'	1297	1289	13.72
8	A'	1142	1135	9.35
9	A'	1092	1086	0.67
10	A'	990	984	11.33
11	A'	789	784	0.67
12	A'	489	486	9.06
13	A'	289	288	1.35
14	A"	3078	3060	18.64
15	A"	3037	3020	9.21
16	A"	1404	1396	7.20
17	A"	1209	1202	0.13
18	A"	1080	1073	4.90
19	A"	769	764	2.65
20	A"	205	204	0.27
21	A"	68	68	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	1.493	0.937	0.000
C2	0.000	0.682	0.000
O3	-0.203	-0.779	0.000
O4	-1.493	-1.083	0.000
H5	1.686	2.028	0.000
H6	1.973	0.501	0.899
H7	1.973	0.501	-0.899
H8	-0.511	1.077	-0.902
H9	-0.511	1.077	0.902

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5144	2.4120	3.6045	1.1079	1.1079	1.1079	2.2020	2.2020
C2	1.5144		1.4742	2.3113	2.1576	2.1752	2.1752	1.1095	1.1095
O3	2.4120	1.4742		1.3251	3.3829	2.6795	2.6795	2.0859	2.0859
O4	3.6045	2.3113	1.3251		4.4477	3.9150	3.9150	2.5382	2.5382
H5	1.1079	2.1576	3.3829	4.4477		1.7941	1.7941	2.5586	2.5586
H6	1.1079	2.1752	2.6795	3.9150	1.7941		1.7972	3.1213	2.5496
H7	1.1079	2.1752	2.6795	3.9150	1.7941	1.7972		2.5496	3.1213
H8	2.2020	1.1095	2.0859	2.5382	2.5586	3.1213	2.5496		1.8040
H9	2.2020	1.1095	2.0859	2.5382	2.5586	2.5496	3.1213	1.8040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.618	C1	C2	H8	113.207
C1	C2	H9	113.207	C2	C1	H5	109.764
C2	C1	H6	111.154	C2	C1	H7	111.154
C2	O3	O4	111.205	O3	C2	H8	106.820
O3	C2	H9	106.820	H5	C1	H6	108.131
H5	C1	H7	108.131	H6	C1	H7	108.404
H8	C2	H9	108.772

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.091
2	C	0.086
3	O	-0.093
4	O	-0.161
5	H	0.050
6	H	0.055
7	H	0.055
8	H	0.050
9	H	0.050

	x	y	z	Total
	1.630	2.288	0.000	2.809
CHELPG
AIM
ESP

	x	y	z
x	5.733	1.062	0.000
y	1.062	4.820	0.000
z	0.000	0.000	3.842

<r²>	90.478
(<r²>)^1/2	9.512

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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