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	hartrees
Energy at 0K	-226.458048
Energy at 298.15K	-226.463478
HF Energy	-226.458048
Nuclear repulsion energy	118.075170

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3369	3117	0.82
2	A'	3213	2972	1.21
3	A'	3188	2950	3.05
4	A'	1636	1514	3.60
5	A'	1587	1468	0.19
6	A'	1517	1403	0.39
7	A'	1378	1275	16.45
8	A'	1233	1140	3.83
9	A'	1151	1065	1.15
10	A'	1015	939	0.57
11	A'	824	762	7.79
12	A'	441	408	0.33
13	A'	266	246	0.28
14	A"	3382	3129	1.56
15	A"	3304	3057	5.16
16	A"	1627	1506	3.57
17	A"	1304	1206	0.37
18	A"	1096	1014	3.73
19	A"	819	757	2.10
20	A"	179	166	0.13
21	A"	40	37	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	1.535	1.003	0.000
C2	0.000	0.717	0.000
O3	-0.190	-0.843	0.000
O4	-1.553	-1.134	0.000
H5	1.715	2.098	0.000
H6	2.011	0.567	0.901
H7	2.011	0.567	-0.901
H8	-0.499	1.130	-0.911
H9	-0.499	1.130	0.911

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5615	2.5268	3.7556	1.1097	1.1085	1.1085	2.2327	2.2327
C2	1.5615		1.5716	2.4162	2.2022	2.2085	2.2085	1.1177	1.1177
O3	2.5268	1.5716		1.3939	3.5044	2.7645	2.7645	2.1945	2.1945
O4	3.7556	2.4162	1.3939		4.5966	4.0503	4.0503	2.6574	2.6574
H5	1.1097	2.2022	3.5044	4.5966		1.8014	1.8014	2.5832	2.5832
H6	1.1085	2.2085	2.7645	4.0503	1.8014		1.8023	3.1465	2.5725
H7	1.1085	2.2085	2.7645	4.0503	1.8014	1.8023		2.5725	3.1465
H8	2.2327	1.1177	2.1945	2.6574	2.5832	3.1465	2.5725		1.8217
H9	2.2327	1.1177	2.1945	2.6574	2.5832	2.5725	3.1465	1.8217

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.509	C1	C2	H8	111.818
C1	C2	H9	111.818	C2	C1	H5	109.904
C2	C1	H6	110.459	C2	C1	H7	110.459
C2	O3	O4	108.981	O3	C2	H8	108.195
O3	C2	H9	108.195	H5	C1	H6	108.601
H5	C1	H7	108.601	H6	C1	H7	108.765
H8	C2	H9	109.164

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

using model chemistry: BLYP/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	-0.217
2	C	-0.063
3	O	-0.044
4	O	-0.088
5	H	0.082
6	H	0.083
7	H	0.083
8	H	0.082
9	H	0.082

	x	y	z	Total
	0.905	1.621	0.000	1.856
CHELPG
AIM
ESP

	x	y	z
x	3.232	0.983	0.000
y	0.983	2.838	0.000
z	0.000	0.000	1.837

<r²>	95.110
(<r²>)^1/2	9.752

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

using model chemistry: BLYP/STO-3G

States and conformations

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