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	hartrees
Energy at 0K	-225.367345
Energy at 298.15K	-225.373348
HF Energy	-225.367345
Nuclear repulsion energy	122.473674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3761	3071	0.08
2	A'	3577	2921	0.21
3	A'	3569	2914	2.54
4	A'	1833	1496	1.43
5	A'	1811	1479	2.45
6	A'	1730	1413	3.11
7	A'	1645	1343	28.25
8	A'	1429	1167	16.31
9	A'	1371	1120	3.80
10	A'	1247	1018	0.21
11	A'	1070	873	0.48
12	A'	557	455	2.17
13	A'	330	269	0.44
14	A"	3763	3072	0.20
15	A"	3686	3009	4.23
16	A"	1815	1482	1.78
17	A"	1491	1217	0.22
18	A"	1332	1088	9.21
19	A"	944	771	0.29
20	A"	220	180	0.44
21	A"	95	78	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	1.517	0.921	0.000
C2	0.000	0.657	0.000
O3	-0.196	-0.789	0.000
O4	-1.532	-1.040	0.000
H5	1.704	1.991	0.000
H6	1.975	0.485	0.882
H7	1.975	0.485	-0.882
H8	-0.468	1.097	-0.887
H9	-0.468	1.097	0.887

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5395	2.4200	3.6244	1.0857	1.0857	1.0857	2.1813	2.1813
C2	1.5395		1.4591	2.2858	2.1641	2.1703	2.1703	1.0954	1.0954
O3	2.4200	1.4591		1.3591	3.3668	2.6675	2.6675	2.1020	2.1020
O4	3.6244	2.2858	1.3591		4.4333	3.9246	3.9246	2.5464	2.5464
H5	1.0857	2.1641	3.3668	4.4333		1.7657	1.7657	2.5111	2.5111
H6	1.0857	2.1703	2.6675	3.9246	1.7657		1.7644	3.0784	2.5193
H7	1.0857	2.1703	2.6675	3.9246	1.7657	1.7644		2.5193	3.0784
H8	2.1813	1.0954	2.1020	2.5464	2.5111	3.0784	2.5193		1.7740
H9	2.1813	1.0954	2.1020	2.5464	2.5111	2.5193	3.0784	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.588	C1	C2	H8	110.627
C1	C2	H9	110.627	C2	C1	H5	109.837
C2	C1	H6	110.329	C2	C1	H7	110.329
C2	O3	O4	108.353	O3	C2	H8	109.931
O3	C2	H9	109.931	H5	C1	H6	108.806
H5	C1	H7	108.806	H6	C1	H7	108.693
H8	C2	H9	108.141

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

using model chemistry: HF/STO-3G

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	-0.183
2	C	0.007
3	O	-0.150
4	O	-0.020
5	H	0.070
6	H	0.072
7	H	0.072
8	H	0.065
9	H	0.065

	x	y	z	Total
	0.502	1.623	0.000	1.699
CHELPG
AIM
ESP

	x	y	z
x	2.710	0.591	0.000
y	0.591	2.245	0.000
z	0.000	0.000	1.789

<r²>	89.319
(<r²>)^1/2	9.451

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

using model chemistry: HF/STO-3G

States and conformations

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