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	hartrees
Energy at 0K	-229.372488
Energy at 298.15K	-229.378291
HF Energy	-229.372488
Nuclear repulsion energy	123.109709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3060	3023	11.37
2	A'	2988	2952	15.55
3	A'	2986	2949	6.10
4	A'	1452	1434	7.06
5	A'	1435	1418	1.42
6	A'	1362	1345	16.17
7	A'	1319	1303	12.60
8	A'	1146	1132	8.50
9	A'	1095	1082	1.04
10	A'	982	971	11.73
11	A'	792	782	0.68
12	A'	486	480	9.42
13	A'	294	290	1.41
14	A"	3068	3030	21.82
15	A"	3036	2999	3.83
16	A"	1433	1416	7.32
17	A"	1226	1212	0.13
18	A"	1095	1082	4.09
19	A"	772	762	1.90
20	A"	207	205	0.23
21	A"	72	71	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	1.498	0.932	0.000
C2	0.000	0.677	0.000
O3	-0.213	-0.760	0.000
O4	-1.490	-1.094	0.000
H5	1.689	2.012	0.000
H6	1.970	0.499	0.891
H7	1.970	0.499	-0.891
H8	-0.493	1.085	-0.893
H9	-0.493	1.085	0.893

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5195	2.4065	3.6102	1.0971	1.0972	1.0972	2.1878	2.1878
C2	1.5195		1.4529	2.3145	2.1530	2.1695	2.1695	1.0991	1.0991
O3	2.4065	1.4529		1.3199	3.3622	2.6734	2.6734	2.0693	2.0693
O4	3.6102	2.3145	1.3199		4.4447	3.9123	3.9123	2.5576	2.5576
H5	1.0971	2.1530	3.3622	4.4447		1.7783	1.7783	2.5336	2.5336
H6	1.0972	2.1695	2.6734	3.9123	1.7783		1.7818	3.0976	2.5322
H7	1.0972	2.1695	2.6734	3.9123	1.7783	1.7818		2.5322	3.0976
H8	2.1878	1.0991	2.0693	2.5576	2.5336	3.0976	2.5322		1.7866
H9	2.1878	1.0991	2.0693	2.5576	2.5336	2.5322	3.0976	1.7866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.099	C1	C2	H8	112.339
C1	C2	H9	112.339	C2	C1	H5	109.679
C2	C1	H6	110.984	C2	C1	H7	110.984
C2	O3	O4	113.091	O3	C2	H8	107.555
O3	C2	H9	107.555	H5	C1	H6	108.269
H5	C1	H7	108.269	H6	C1	H7	108.571
H8	C2	H9	108.733

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.243
2	C	-0.041
3	O	0.002
4	O	-0.207
5	H	0.087
6	H	0.096
7	H	0.096
8	H	0.105
9	H	0.105

	x	y	z	Total
	1.788	2.475	0.000	3.054
CHELPG
AIM
ESP

	x	y	z
x	6.474	1.146	0.000
y	1.146	5.604	0.000
z	0.000	0.000	4.437

<r²>	90.545
(<r²>)^1/2	9.516

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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