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	hartrees
Energy at 0K	-229.278646
Energy at 298.15K	-229.284444
HF Energy	-229.278646
Nuclear repulsion energy	122.786483

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3085	3042	11.54
2	A'	3001	2960	13.05
3	A'	2999	2958	9.94
4	A'	1468	1448	5.54
5	A'	1450	1431	0.67
6	A'	1375	1356	17.26
7	A'	1322	1304	13.87
8	A'	1159	1143	7.58
9	A'	1103	1087	2.07
10	A'	990	977	11.40
11	A'	798	787	0.51
12	A'	488	481	9.18
13	A'	292	288	1.22
14	A"	3090	3048	21.13
15	A"	3054	3012	8.57
16	A"	1449	1429	6.92
17	A"	1228	1211	0.01
18	A"	1101	1086	4.23
19	A"	776	765	2.41
20	A"	210	207	0.25
21	A"	69	68	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	1.495	0.935	0.000
C2	0.000	0.682	0.000
O3	-0.202	-0.779	0.000
O4	-1.497	-1.082	0.000
H5	1.688	2.019	0.000
H6	1.970	0.502	0.894
H7	1.970	0.502	-0.894
H8	-0.505	1.077	-0.897
H9	-0.505	1.077	0.897

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5164	2.4117	3.6083	1.1013	1.1009	1.1009	2.1971	2.1971
C2	1.5164		1.4749	2.3136	2.1534	2.1711	2.1711	1.1024	1.1024
O3	2.4117	1.4749		1.3301	3.3764	2.6752	2.6752	2.0832	2.0832
O4	3.6083	2.3136	1.3301		4.4452	3.9152	3.9152	2.5390	2.5390
H5	1.1013	2.1534	3.3764	4.4452		1.7834	1.7834	2.5504	2.5504
H6	1.1009	2.1711	2.6752	3.9152	1.7834		1.7873	3.1091	2.5418
H7	1.1009	2.1711	2.6752	3.9152	1.7834	1.7873		2.5418	3.1091
H8	2.1971	1.1024	2.0832	2.5390	2.5504	3.1091	2.5418		1.7937
H9	2.1971	1.1024	2.0832	2.5390	2.5504	2.5418	3.1091	1.7937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.447	C1	C2	H8	113.109
C1	C2	H9	113.109	C2	C1	H5	109.678
C2	C1	H6	111.106	C2	C1	H7	111.106
C2	O3	O4	111.027	O3	C2	H8	106.964
O3	C2	H9	106.964	H5	C1	H6	108.161
H5	C1	H7	108.161	H6	C1	H7	108.534
H8	C2	H9	108.876

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	-0.401
2	C	0.000
3	O	-0.146
4	O	-0.180
5	H	0.141
6	H	0.149
7	H	0.149
8	H	0.144
9	H	0.144

	x	y	z	Total
	1.672	2.409	0.000	2.932
CHELPG
AIM
ESP

	x	y	z
x	5.552	1.056	0.000
y	1.056	4.729	0.000
z	0.000	0.000	3.782

<r²>	90.396
(<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)