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	hartrees
Energy at 0K	-229.420794
Energy at 298.15K	-229.426605
HF Energy	-229.420794
Nuclear repulsion energy	122.620357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3082	3029	18.39
2	A'	3019	2967	15.82
3	A'	3003	2951	15.88
4	A'	1480	1455	6.61
5	A'	1464	1439	1.10
6	A'	1391	1367	15.81
7	A'	1341	1318	17.44
8	A'	1137	1117	10.70
9	A'	1099	1080	0.45
10	A'	978	962	13.00
11	A'	787	774	2.21
12	A'	485	477	9.56
13	A'	296	291	1.49
14	A"	3097	3043	35.27
15	A"	3073	3020	1.31
16	A"	1462	1437	7.89
17	A"	1244	1222	0.10
18	A"	1111	1092	4.36
19	A"	785	771	1.25
20	A"	212	208	0.26
21	A"	69	68	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	1.498	0.938	0.000
C2	0.000	0.691	0.000
O3	-0.205	-0.777	0.000
O4	-1.497	-1.093	0.000
H5	1.685	2.020	0.000
H6	1.971	0.508	0.892
H7	1.971	0.508	-0.892
H8	-0.501	1.078	-0.896
H9	-0.501	1.078	0.896

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5184	2.4172	3.6188	1.0983	1.0973	1.0973	2.1953	2.1953
C2	1.5184		1.4820	2.3286	2.1466	2.1708	2.1708	1.0975	1.0975
O3	2.4172	1.4820		1.3298	3.3763	2.6797	2.6797	2.0814	2.0814
O4	3.6188	2.3286	1.3298		4.4519	3.9220	3.9220	2.5513	2.5513
H5	1.0983	2.1466	3.3763	4.4519		1.7789	1.7789	2.5438	2.5438
H6	1.0973	2.1708	2.6797	3.9220	1.7789		1.7840	3.1035	2.5365
H7	1.0973	2.1708	2.6797	3.9220	1.7789	1.7840		2.5365	3.1035
H8	2.1953	1.0975	2.0814	2.5513	2.5438	3.1035	2.5365		1.7927
H9	2.1953	1.0975	2.0814	2.5513	2.5438	2.5365	3.1035	1.7927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.118	C1	C2	H8	112.306
C1	C2	H9	112.306	C2	C1	H5	109.547
C2	C1	H6	111.028	C2	C1	H7	111.028
C2	O3	O4	113.567	O3	C2	H8	107.541
O3	C2	H9	107.541	H5	C1	H6	108.293
H5	C1	H7	108.293	H6	C1	H7	108.568
H8	C2	H9	108.807

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

using model chemistry: B97D3/6-31+G**

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	-0.495
2	C	-0.144
3	O	-0.023
4	O	-0.202
5	H	0.168
6	H	0.177
7	H	0.177
8	H	0.171
9	H	0.171

	x	y	z	Total
	1.863	2.712	0.000	3.290
CHELPG
AIM
ESP

	x	y	z
x	6.440	1.137	0.000
y	1.137	5.508	0.000
z	0.000	0.000	4.283

<r²>	91.216
(<r²>)^1/2	9.551

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

using model chemistry: B97D3/6-31+G**

States and conformations

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