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	hartrees
Energy at 0K	-226.497202
Energy at 298.15K	-226.502871
HF Energy	-226.497202
Nuclear repulsion energy	120.386495

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3509	3105	0.06
2	A'	3339	2955	0.19
3	A'	3315	2934	1.67
4	A'	1682	1489	4.36
5	A'	1643	1454	0.96
6	A'	1567	1387	2.24
7	A'	1458	1290	13.40
8	A'	1318	1166	16.45
9	A'	1218	1078	2.38
10	A'	1104	977	1.56
11	A'	933	826	3.16
12	A'	490	434	2.34
13	A'	291	258	0.32
14	A"	3515	3111	0.16
15	A"	3431	3036	2.95
16	A"	1671	1479	4.18
17	A"	1355	1199	0.14
18	A"	1174	1039	5.27
19	A"	854	756	2.33
20	A"	196	173	0.19
21	A"	60	53	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.519	0.965	0.000
C2	0.000	0.687	0.000
O3	-0.192	-0.818	0.000
O4	-1.535	-1.089	0.000
H5	1.698	2.051	0.000
H6	1.989	0.531	0.894
H7	1.989	0.531	-0.894
H8	-0.487	1.113	-0.901
H9	-0.487	1.113	0.901

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5443	2.4710	3.6808	1.0999	1.0993	1.0993	2.2041	2.2041
C2	1.5443		1.5168	2.3473	2.1780	2.1865	2.1865	1.1094	1.1094
O3	2.4710	1.5168		1.3707	3.4350	2.7157	2.7157	2.1509	2.1509
O4	3.6808	2.3473	1.3707		4.5067	3.9807	3.9807	2.5994	2.5994
H5	1.0999	2.1780	3.4350	4.5067		1.7867	1.7867	2.5431	2.5431
H6	1.0993	2.1865	2.7157	3.9807	1.7867		1.7870	3.1133	2.5441
H7	1.0993	2.1865	2.7157	3.9807	1.7867	1.7870		2.5441	3.1133
H8	2.2041	1.1094	2.1509	2.5994	2.5431	3.1133	2.5441		1.8022
H9	2.2041	1.1094	2.1509	2.5994	2.5431	2.5441	3.1133	1.8022

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.654	C1	C2	H8	111.265
C1	C2	H9	111.265	C2	C1	H5	109.774
C2	C1	H6	110.469	C2	C1	H7	110.469
C2	O3	O4	108.658	O3	C2	H8	108.987
O3	C2	H9	108.987	H5	C1	H6	108.672
H5	C1	H7	108.672	H6	C1	H7	108.737
H8	C2	H9	108.631

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

using model chemistry: B3PW91/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	-0.236
2	C	-0.060
3	O	-0.069
4	O	-0.081
5	H	0.089
6	H	0.090
7	H	0.090
8	H	0.089
9	H	0.089

	x	y	z	Total
	0.882	1.709	0.000	1.923
CHELPG
AIM
ESP

	x	y	z
x	3.005	0.811	0.000
y	0.811	2.531	0.000
z	0.000	0.000	1.784

<r²>	91.875
(<r²>)^1/2	9.585

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

using model chemistry: B3PW91/STO-3G

States and conformations

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