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	hartrees
Energy at 0K	-229.491976
Energy at 298.15K	-229.497753
HF Energy	-229.491976
Nuclear repulsion energy	121.635333

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3046	3030	16.87
2	A'	2992	2976	12.99
3	A'	2979	2963	13.61
4	A'	1471	1463	6.82
5	A'	1453	1445	1.26
6	A'	1380	1373	12.60
7	A'	1329	1322	20.20
8	A'	1106	1100	10.12
9	A'	1069	1064	0.59
10	A'	961	955	12.29
11	A'	770	766	2.48
12	A'	473	470	9.55
13	A'	292	290	1.41
14	A"	3062	3046	32.08
15	A"	3040	3024	0.45
16	A"	1452	1445	8.05
17	A"	1231	1224	0.10
18	A"	1101	1096	4.32
19	A"	779	775	1.22
20	A"	211	210	0.27
21	A"	73	72	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	1.505	0.951	0.000
C2	0.000	0.696	0.000
O3	-0.199	-0.783	0.000
O4	-1.510	-1.107	0.000
H5	1.687	2.038	0.000
H6	1.982	0.523	0.895
H7	1.982	0.523	-0.895
H8	-0.506	1.080	-0.899
H9	-0.506	1.080	0.899

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5261	2.4311	3.6503	1.1020	1.1009	1.1009	2.2059	2.2059
C2	1.5261		1.4925	2.3518	2.1560	2.1814	2.1814	1.1007	1.1007
O3	2.4311	1.4925		1.3505	3.3937	2.6949	2.6949	2.0914	2.0914
O4	3.6503	2.3518	1.3505		4.4850	3.9562	3.9562	2.5691	2.5691
H5	1.1020	2.1560	3.3937	4.4850		1.7841	1.7841	2.5565	2.5565
H6	1.1009	2.1814	2.6949	3.9562	1.7841		1.7895	3.1172	2.5492
H7	1.1009	2.1814	2.6949	3.9562	1.7841	1.7895		2.5492	3.1172
H8	2.2059	1.1007	2.0914	2.5691	2.5565	3.1172	2.5492		1.7983
H9	2.2059	1.1007	2.0914	2.5691	2.5565	2.5492	3.1172	1.7983

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.290	C1	C2	H8	113.238
C1	C2	H9	113.238	C2	C1	H5	109.175
C2	C1	H6	111.247	C2	C1	H7	111.247
C2	O3	O4	111.534	O3	C2	H8	106.529
O3	C2	H9	106.529	H5	C1	H6	108.173
H5	C1	H7	108.173	H6	C1	H7	108.727
H8	C2	H9	109.545

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

using model chemistry: BLYP/6-31+G**

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	-0.458
2	C	-0.122
3	O	-0.027
4	O	-0.207
5	H	0.157
6	H	0.168
7	H	0.168
8	H	0.160
9	H	0.160

	x	y	z	Total
	1.895	2.767	0.000	3.353
CHELPG
AIM
ESP

	x	y	z
x	6.616	1.192	0.000
y	1.192	5.667	0.000
z	0.000	0.000	4.364

<r²>	92.626
(<r²>)^1/2	9.624

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

using model chemistry: BLYP/6-31+G**

States and conformations

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