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	hartrees
Energy at 0K	-226.995245
Energy at 298.15K	-227.001284
HF Energy	-226.995245
Nuclear repulsion energy	121.305544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3282	2972	25.14
2	A'	3254	2947	11.72
3	A'	3217	2913	12.04
4	A'	1694	1534	4.86
5	A'	1672	1514	6.10
6	A'	1578	1429	11.65
7	A'	1524	1380	21.09
8	A'	1247	1129	23.30
9	A'	1074	973	32.32
10	A'	966	875	12.55
11	A'	813	736	3.00
12	A'	491	445	5.78
13	A'	305	276	0.69
14	A"	3314	3001	46.39
15	A"	3284	2974	0.36
16	A"	1656	1500	6.56
17	A"	1411	1278	0.15
18	A"	1276	1156	7.07
19	A"	915	829	1.17
20	A"	243	220	0.95
21	A"	101	92	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	1.504	0.931	0.000
C2	0.000	0.682	0.000
O3	-0.156	-0.777	0.000
O4	-1.555	-1.074	0.000
H5	1.704	1.995	0.000
H6	1.954	0.488	0.879
H7	1.954	0.488	-0.879
H8	-0.475	1.081	-0.883
H9	-0.475	1.081	0.883

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5244	2.3815	3.6576	1.0834	1.0818	1.0818	2.1718	2.1718
C2	1.5244		1.4680	2.3460	2.1512	2.1510	2.1510	1.0787	1.0787
O3	2.3815	1.4680		1.4308	3.3386	2.6121	2.6121	2.0822	2.0822
O4	3.6576	2.3460	1.4308		4.4771	3.9402	3.9402	2.5676	2.5676
H5	1.0834	2.1512	3.3386	4.4771		1.7625	1.7625	2.5221	2.5221
H6	1.0818	2.1510	2.6121	3.9402	1.7625		1.7580	3.0579	2.4995
H7	1.0818	2.1510	2.6121	3.9402	1.7625	1.7580		2.4995	3.0579
H8	2.1718	1.0787	2.0822	2.5676	2.5221	3.0579	2.4995		1.7655
H9	2.1718	1.0787	2.0822	2.5676	2.5221	2.4995	3.0579	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	105.457	C1	C2	H8	111.953
C1	C2	H9	111.953	C2	C1	H5	110.011
C2	C1	H6	110.083	C2	C1	H7	110.083
C2	O3	O4	108.052	O3	C2	H8	108.728
O3	C2	H9	108.728	H5	C1	H6	108.975
H5	C1	H7	108.975	H6	C1	H7	108.680
H8	C2	H9	109.841

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

using model chemistry: HF/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	-0.631
2	C	-0.093
3	O	-0.368
4	O	-0.034
5	H	0.213
6	H	0.233
7	H	0.233
8	H	0.223
9	H	0.223

	x	y	z	Total
	0.770	2.544	0.000	2.658
CHELPG
AIM
ESP

	x	y	z
x	4.815	0.870	0.000
y	0.870	3.787	0.000
z	0.000	0.000	3.213

<r²>	91.283
(<r²>)^1/2	9.554

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

using model chemistry: HF/3-21G

States and conformations

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