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	hartrees
Energy at 0K	-229.272255
Energy at 298.15K	-229.278063
HF Energy	-229.272255
Nuclear repulsion energy	122.777059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3082	3038	12.82
2	A'	3005	2962	16.20
3	A'	3003	2960	7.45
4	A'	1485	1464	6.02
5	A'	1466	1445	0.64
6	A'	1390	1370	16.98
7	A'	1335	1316	15.00
8	A'	1160	1144	7.82
9	A'	1109	1093	2.03
10	A'	996	982	11.51
11	A'	802	791	0.56
12	A'	489	482	9.30
13	A'	293	289	1.22
14	A"	3089	3045	24.37
15	A"	3056	3013	7.55
16	A"	1467	1446	7.51
17	A"	1239	1221	0.01
18	A"	1111	1095	4.29
19	A"	781	770	2.33
20	A"	212	209	0.25
21	A"	72	71	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	1.496	0.934	0.000
C2	0.000	0.682	0.000
O3	-0.202	-0.778	0.000
O4	-1.498	-1.080	0.000
H5	1.690	2.019	0.000
H6	1.971	0.500	0.895
H7	1.971	0.500	-0.895
H8	-0.505	1.076	-0.898
H9	-0.505	1.076	0.898

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5171	2.4115	3.6082	1.1026	1.1022	1.1022	2.1982	2.1982
C2	1.5171		1.4742	2.3128	2.1551	2.1724	2.1724	1.1030	1.1030
O3	2.4115	1.4742		1.3301	3.3773	2.6753	2.6753	2.0823	2.0823
O4	3.6082	2.3128	1.3301		4.4462	3.9153	3.9153	2.5378	2.5378
H5	1.1026	2.1551	3.3773	4.4462		1.7858	1.7858	2.5525	2.5525
H6	1.1022	2.1724	2.6753	3.9153	1.7858		1.7893	3.1111	2.5429
H7	1.1022	2.1724	2.6753	3.9153	1.7858	1.7893		2.5429	3.1111
H8	2.1982	1.1030	2.0823	2.5378	2.5525	3.1111	2.5429		1.7952
H9	2.1982	1.1030	2.0823	2.5378	2.5525	2.5429	3.1111	1.7952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.439	C1	C2	H8	113.118
C1	C2	H9	113.118	C2	C1	H5	109.683
C2	C1	H6	111.085	C2	C1	H7	111.085
C2	O3	O4	111.014	O3	C2	H8	106.920
O3	C2	H9	106.920	H5	C1	H6	108.182
H5	C1	H7	108.182	H6	C1	H7	108.529
H8	C2	H9	108.944

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

using model chemistry: PBEPBE/6-31G*

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	-0.518
2	C	-0.076
3	O	-0.138
4	O	-0.179
5	H	0.179
6	H	0.186
7	H	0.186
8	H	0.181
9	H	0.181

	x	y	z	Total
	1.668	2.408	0.000	2.930
CHELPG
AIM
ESP

	x	y	z
x	5.490	1.047	0.000
y	1.047	4.669	0.000
z	0.000	0.000	3.734

<r²>	90.407
(<r²>)^1/2	9.508

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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