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	hartrees
Energy at 0K	-228.282876
Energy at 298.15K	-228.288748
HF Energy	-228.282876
Nuclear repulsion energy	120.594186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3026	15.03
2	A'	3090	2982	9.71
3	A'	3070	2962	7.91
4	A'	1571	1515	7.51
5	A'	1557	1503	3.02
6	A'	1465	1414	12.96
7	A'	1374	1326	19.24
8	A'	1147	1107	7.51
9	A'	1104	1065	26.93
10	A'	1003	968	13.54
11	A'	830	801	2.84
12	A'	469	453	9.51
13	A'	286	276	0.76
14	A"	3157	3046	32.75
15	A"	3131	3021	0.18
16	A"	1552	1497	8.20
17	A"	1300	1255	0.47
18	A"	1148	1107	4.38
19	A"	841	812	2.74
20	A"	216	209	0.46
21	A"	77	74	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.502	0.953	0.000
C2	0.000	0.692	0.000
O3	-0.160	-0.801	0.000
O4	-1.546	-1.085	0.000
H5	1.693	2.031	0.000
H6	1.963	0.513	0.889
H7	1.963	0.513	-0.889
H8	-0.493	1.079	-0.894
H9	-0.493	1.079	0.894

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5249	2.4165	3.6671	1.0947	1.0935	1.0935	2.1903	2.1903
C2	1.5249		1.5017	2.3556	2.1587	2.1623	2.1623	1.0918	1.0918
O3	2.4165	1.5017		1.4154	3.3844	2.6499	2.6499	2.1085	2.1085
O4	3.6671	2.3556	1.4154		4.4949	3.9570	3.9570	2.5674	2.5674
H5	1.0947	2.1587	3.3844	4.4949		1.7796	1.7796	2.5468	2.5468
H6	1.0935	2.1623	2.6499	3.9570	1.7796		1.7775	3.0873	2.5206
H7	1.0935	2.1623	2.6499	3.9570	1.7796	1.7775		2.5206	3.0873
H8	2.1903	1.0918	2.1085	2.5674	2.5468	3.0873	2.5206		1.7878
H9	2.1903	1.0918	2.1085	2.5674	2.5468	2.5206	3.0873	1.7878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	105.956	C1	C2	H8	112.603
C1	C2	H9	112.603	C2	C1	H5	109.902
C2	C1	H6	110.249	C2	C1	H7	110.249
C2	O3	O4	107.669	O3	C2	H8	107.730
O3	C2	H9	107.730	H5	C1	H6	108.838
H5	C1	H7	108.838	H6	C1	H7	108.727
H8	C2	H9	109.910

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

using model chemistry: B3LYP/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	-0.591
2	C	-0.150
3	O	-0.222
4	O	-0.115
5	H	0.205
6	H	0.217
7	H	0.217
8	H	0.220
9	H	0.220

	x	y	z	Total
	1.277	2.494	0.000	2.802
CHELPG
AIM
ESP

	x	y	z
x	5.124	1.066	0.000
y	1.066	4.087	0.000
z	0.000	0.000	3.246

<r²>	92.092
(<r²>)^1/2	9.596

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

using model chemistry: B3LYP/3-21G

States and conformations

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