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	hartrees
Energy at 0K	-228.297871
Energy at 298.15K	-228.304100
HF Energy	-228.297871
Nuclear repulsion energy	125.589281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3261	2950	50.49
2	A'	3226	2918	23.24
3	A'	3195	2890	23.69
4	A'	1663	1504	4.12
5	A'	1633	1477	2.34
6	A'	1572	1422	26.86
7	A'	1528	1382	4.16
8	A'	1299	1175	88.93
9	A'	1263	1142	22.35
10	A'	1125	1017	19.44
11	A'	961	870	7.34
12	A'	554	501	7.90
13	A'	338	306	1.29
14	A"	3284	2970	83.59
15	A"	3256	2945	0.57
16	A"	1618	1463	5.61
17	A"	1415	1280	1.37
18	A"	1289	1165	6.05
19	A"	877	793	0.13
20	A"	258	233	0.73
21	A"	108	98	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.496	0.877	0.000
C2	0.000	0.659	0.000
O3	-0.224	-0.746	0.000
O4	-1.483	-1.027	0.000
H5	1.715	1.939	0.000
H6	1.950	0.434	0.879
H7	1.950	0.434	-0.879
H8	-0.470	1.079	-0.880
H9	-0.470	1.079	0.880

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5118	2.3643	3.5353	1.0843	1.0834	1.0834	2.1633	2.1633
C2	1.5118		1.4227	2.2456	2.1393	2.1508	2.1508	1.0824	1.0824
O3	2.3643	1.4227		1.2902	3.3110	2.6249	2.6249	2.0407	2.0407
O4	3.5353	2.2456	1.2902		4.3611	3.8332	3.8332	2.4973	2.4973
H5	1.0843	2.1393	3.3110	4.3611		1.7581	1.7581	2.5070	2.5070
H6	1.0834	2.1508	2.6249	3.8332	1.7581		1.7571	3.0602	2.5042
H7	1.0834	2.1508	2.6249	3.8332	1.7581	1.7571		2.5042	3.0602
H8	2.1633	1.0824	2.0407	2.4973	2.5070	3.0602	2.5042		1.7609
H9	2.1633	1.0824	2.0407	2.4973	2.5070	2.5042	3.0602	1.7609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.312	C1	C2	H8	111.935
C1	C2	H9	111.935	C2	C1	H5	109.894
C2	C1	H6	110.861	C2	C1	H7	110.861
C2	O3	O4	111.641	O3	C2	H8	108.333
O3	C2	H9	108.333	H5	C1	H6	108.392
H5	C1	H7	108.392	H6	C1	H7	108.362
H8	C2	H9	108.860

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

using model chemistry: HF/6-311G*

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	-0.652
2	C	-0.120
3	O	-0.245
4	O	-0.071
5	H	0.217
6	H	0.227
7	H	0.227
8	H	0.210
9	H	0.210

	x	y	z	Total
	1.086	2.299	0.000	2.543
CHELPG
AIM
ESP

	x	y	z
x	5.024	0.702	0.000
y	0.702	4.140	0.000
z	0.000	0.000	3.620

<r²>	87.482
(<r²>)^1/2	9.353

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

using model chemistry: HF/6-311G*

States and conformations

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