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	hartrees
Energy at 0K	-226.552535
Energy at 298.15K	-226.558172
HF Energy	-226.552535
Nuclear repulsion energy	119.909619

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3484	3109	0.18
2	A'	3318	2961	0.36
3	A'	3293	2939	2.01
4	A'	1680	1499	3.81
5	A'	1639	1463	0.89
6	A'	1564	1396	1.30
7	A'	1450	1294	15.44
8	A'	1298	1158	16.38
9	A'	1209	1079	2.26
10	A'	1087	970	1.51
11	A'	926	826	2.70
12	A'	483	431	2.23
13	A'	288	257	0.31
14	A"	3491	3115	0.46
15	A"	3407	3041	3.72
16	A"	1669	1489	3.74
17	A"	1348	1203	0.14
18	A"	1168	1042	5.07
19	A"	851	760	1.93
20	A"	191	170	0.21
21	A"	57	51	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.527	0.967	0.000
C2	0.000	0.690	0.000
O3	-0.191	-0.821	0.000
O4	-1.545	-1.090	0.000
H5	1.709	2.053	0.000
H6	1.995	0.530	0.895
H7	1.995	0.530	-0.895
H8	-0.488	1.115	-0.903
H9	-0.488	1.115	0.903

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5514	2.4790	3.6959	1.1011	1.1005	1.1005	2.2121	2.2121
C2	1.5514		1.5230	2.3564	2.1856	2.1925	2.1925	1.1104	1.1104
O3	2.4790	1.5230		1.3799	3.4448	2.7210	2.7210	2.1567	2.1567
O4	3.6959	2.3564	1.3799		4.5231	3.9940	3.9940	2.6063	2.6063
H5	1.1011	2.1856	3.4448	4.5231		1.7894	1.7894	2.5531	2.5531
H6	1.1005	2.1925	2.7210	3.9940	1.7894		1.7894	3.1205	2.5510
H7	1.1005	2.1925	2.7210	3.9940	1.7894	1.7894		2.5510	3.1205
H8	2.2121	1.1104	2.1567	2.6063	2.5531	3.1205	2.5510		1.8052
H9	2.2121	1.1104	2.1567	2.6063	2.5531	2.5510	3.1205	1.8052

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.473	C1	C2	H8	111.332
C1	C2	H9	111.332	C2	C1	H5	109.806
C2	C1	H6	110.379	C2	C1	H7	110.379
C2	O3	O4	108.430	O3	C2	H8	108.951
O3	C2	H9	108.951	H5	C1	H6	108.732
H5	C1	H7	108.732	H6	C1	H7	108.771
H8	C2	H9	108.743

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

using model chemistry: B3LYP/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	-0.223
2	C	-0.052
3	O	-0.072
4	O	-0.078
5	H	0.085
6	H	0.086
7	H	0.086
8	H	0.085
9	H	0.085

	x	y	z	Total
	0.867	1.695	0.000	1.904
CHELPG
AIM
ESP

	x	y	z
x	3.067	0.829	0.000
y	0.829	2.575	0.000
z	0.000	0.000	1.809

<r²>	92.463
(<r²>)^1/2	9.616

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

using model chemistry: B3LYP/STO-3G

States and conformations

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