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	hartrees
Energy at 0K	-229.595608
Energy at 298.15K	-229.601551
HF Energy	-229.595608
Nuclear repulsion energy	123.681302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	3009	24.10
2	A'	3065	2962	15.85
3	A'	3048	2945	13.85
4	A'	1524	1473	7.12
5	A'	1510	1459	1.20
6	A'	1433	1385	20.98
7	A'	1392	1345	10.91
8	A'	1194	1154	16.01
9	A'	1141	1102	5.88
10	A'	1020	986	16.55
11	A'	846	817	3.87
12	A'	506	489	10.24
13	A'	308	298	1.69
14	A"	3130	3024	45.86
15	A"	3106	3001	0.15
16	A"	1502	1452	8.45
17	A"	1291	1248	0.35
18	A"	1161	1122	5.11
19	A"	808	780	1.31
20	A"	223	215	0.40
21	A"	81	78	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	1.494	0.922	0.000
C2	0.000	0.679	0.000
O3	-0.209	-0.767	0.000
O4	-1.490	-1.073	0.000
H5	1.695	1.996	0.000
H6	1.962	0.488	0.886
H7	1.962	0.488	-0.886
H8	-0.496	1.073	-0.889
H9	-0.496	1.073	0.889

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5131	2.3980	3.5884	1.0928	1.0920	1.0920	2.1842	2.1842
C2	1.5131		1.4609	2.2992	2.1462	2.1615	2.1615	1.0918	1.0918
O3	2.3980	1.4609		1.3168	3.3552	2.6598	2.6598	2.0639	2.0639
O4	3.5884	2.2992	1.3168		4.4220	3.8907	3.8907	2.5263	2.5263
H5	1.0928	2.1462	3.3552	4.4220		1.7691	1.7691	2.5377	2.5377
H6	1.0920	2.1615	2.6598	3.8907	1.7691		1.7714	3.0879	2.5268
H7	1.0920	2.1615	2.6598	3.8907	1.7691	1.7714		2.5268	3.0879
H8	2.1842	1.0918	2.0639	2.5263	2.5377	3.0879	2.5268		1.7786
H9	2.1842	1.0918	2.0639	2.5263	2.5377	2.5268	3.0879	1.7786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.459	C1	C2	H8	112.966
C1	C2	H9	112.966	C2	C1	H5	109.841
C2	C1	H6	111.105	C2	C1	H7	111.105
C2	O3	O4	111.627	O3	C2	H8	107.008
O3	C2	H9	107.008	H5	C1	H6	108.143
H5	C1	H7	108.143	H6	C1	H7	108.404
H8	C2	H9	109.077

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

using model chemistry: B3LYP/6-311G*

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	-0.646
2	C	-0.187
3	O	-0.127
4	O	-0.154
5	H	0.221
6	H	0.227
7	H	0.227
8	H	0.220
9	H	0.220

	x	y	z	Total
	1.604	2.480	0.000	2.954
CHELPG
AIM
ESP

	x	y	z
x	5.640	0.991	0.000
y	0.991	4.673	0.000
z	0.000	0.000	3.797

<r²>	89.807
(<r²>)^1/2	9.477

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

using model chemistry: B3LYP/6-311G*

States and conformations

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