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	hartrees
Energy at 0K	-229.566057
Energy at 298.15K	-229.571843
HF Energy	-229.566057
Nuclear repulsion energy	122.131687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3032	3023	17.63
2	A'	2982	2973	13.60
3	A'	2973	2964	10.68
4	A'	1470	1466	5.38
5	A'	1453	1449	0.89
6	A'	1379	1374	9.48
7	A'	1331	1327	17.94
8	A'	1108	1104	8.78
9	A'	1067	1064	0.84
10	A'	960	957	11.90
11	A'	770	768	2.26
12	A'	473	472	9.47
13	A'	292	291	1.35
14	A"	3046	3037	33.18
15	A"	3021	3012	1.00
16	A"	1452	1447	6.24
17	A"	1235	1232	0.17
18	A"	1104	1101	3.98
19	A"	782	780	1.45
20	A"	206	205	0.32
21	A"	72	71	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	1.498	0.950	0.000
C2	0.000	0.691	0.000
O3	-0.198	-0.782	0.000
O4	-1.503	-1.103	0.000
H5	1.680	2.032	0.000
H6	1.974	0.524	0.890
H7	1.974	0.524	-0.890
H8	-0.503	1.076	-0.894
H9	-0.503	1.076	0.894

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5206	2.4250	3.6367	1.0968	1.0958	1.0958	2.1958	2.1958
C2	1.5206		1.4871	2.3407	2.1496	2.1718	2.1718	1.0957	1.0957
O3	2.4250	1.4871		1.3439	3.3837	2.6863	2.6863	2.0848	2.0848
O4	3.6367	2.3407	1.3439		4.4679	3.9407	3.9407	2.5586	2.5586
H5	1.0968	2.1496	3.3837	4.4679		1.7757	1.7757	2.5458	2.5458
H6	1.0958	2.1718	2.6863	3.9407	1.7757		1.7806	3.1023	2.5379
H7	1.0958	2.1718	2.6863	3.9407	1.7757	1.7806		2.5379	3.1023
H8	2.1958	1.0957	2.0848	2.5586	2.5458	3.1023	2.5379		1.7879
H9	2.1958	1.0957	2.0848	2.5586	2.5458	2.5379	3.1023	1.7879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.466	C1	C2	H8	113.131
C1	C2	H9	113.131	C2	C1	H5	109.361
C2	C1	H6	111.177	C2	C1	H7	111.177
C2	O3	O4	111.443	O3	C2	H8	106.667
O3	C2	H9	106.667	H5	C1	H6	108.174
H5	C1	H7	108.174	H6	C1	H7	108.682
H8	C2	H9	109.350

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

using model chemistry: BLYP/cc-pVTZ

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	-0.278
2	C	0.038
3	O	-0.052
4	O	-0.186
5	H	0.095
6	H	0.102
7	H	0.102
8	H	0.089
9	H	0.089

	x	y	z	Total
	1.724	2.456	0.000	3.000
CHELPG
AIM
ESP

	x	y	z
x	6.363	1.157	0.000
y	1.157	5.470	0.000
z	0.000	0.000	4.301

<r²>	91.771
(<r²>)^1/2	9.580

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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