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	hartrees
Energy at 0K	-229.490637
Energy at 298.15K	-229.496468
HF Energy	-229.490637
Nuclear repulsion energy	123.171771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3060	3020	17.84
2	A'	3000	2961	13.74
3	A'	2989	2951	13.43
4	A'	1476	1457	6.14
5	A'	1459	1440	1.49
6	A'	1384	1366	11.02
7	A'	1341	1323	16.61
8	A'	1143	1128	9.69
9	A'	1099	1084	0.75
10	A'	976	963	12.79
11	A'	786	776	1.97
12	A'	487	481	9.53
13	A'	298	294	1.35
14	A"	3073	3033	33.23
15	A"	3047	3007	1.17
16	A"	1457	1438	6.59
17	A"	1244	1228	0.23
18	A"	1112	1098	3.81
19	A"	785	774	1.32
20	A"	210	207	0.25
21	A"	73	72	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	1.493	0.936	0.000
C2	0.000	0.686	0.000
O3	-0.208	-0.775	0.000
O4	-1.489	-1.089	0.000
H5	1.679	2.015	0.000
H6	1.965	0.508	0.889
H7	1.965	0.508	-0.889
H8	-0.500	1.073	-0.893
H9	-0.500	1.073	0.893

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5139	2.4125	3.6041	1.0945	1.0935	1.0935	2.1885	2.1885
C2	1.5139		1.4762	2.3165	2.1408	2.1643	2.1643	1.0941	1.0941
O3	2.4125	1.4762		1.3189	3.3677	2.6754	2.6754	2.0735	2.0735
O4	3.6041	2.3165	1.3189		4.4343	3.9075	3.9075	2.5392	2.5392
H5	1.0945	2.1408	3.3677	4.4343		1.7723	1.7723	2.5362	2.5362
H6	1.0935	2.1643	2.6754	3.9075	1.7723		1.7775	3.0938	2.5294
H7	1.0935	2.1643	2.6754	3.9075	1.7723	1.7775		2.5294	3.0938
H8	2.1885	1.0941	2.0735	2.5392	2.5362	3.0938	2.5294		1.7857
H9	2.1885	1.0941	2.0735	2.5392	2.5362	2.5294	3.0938	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.184	C1	C2	H8	112.315
C1	C2	H9	112.315	C2	C1	H5	109.591
C2	C1	H6	111.005	C2	C1	H7	111.005
C2	O3	O4	113.350	O3	C2	H8	107.497
O3	C2	H9	107.497	H5	C1	H6	108.291
H5	C1	H7	108.291	H6	C1	H7	108.576
H8	C2	H9	108.808

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.355
2	C	0.225
3	O	-0.233
4	O	-0.280
5	H	0.131
6	H	0.130
7	H	0.130
8	H	0.126
9	H	0.126

	x	y	z	Total
	1.825	2.556	0.000	3.141
CHELPG
AIM
ESP

	x	y	z
x	6.804	1.158	0.000
y	1.158	5.957	0.000
z	0.000	0.000	4.658

<r²>	90.580
(<r²>)^1/2	9.517

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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