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	hartrees
Energy at 0K	-229.529991
Energy at 298.15K	-229.535981
HF Energy	-229.529991
Nuclear repulsion energy	124.581567

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3008	20.20
2	A'	3089	2948	16.78
3	A'	3074	2934	13.38
4	A'	1528	1459	8.03
5	A'	1515	1446	1.27
6	A'	1439	1373	27.05
7	A'	1398	1334	5.57
8	A'	1249	1192	20.44
9	A'	1159	1106	7.68
10	A'	1051	1003	17.55
11	A'	870	831	2.41
12	A'	518	494	10.24
13	A'	311	297	1.73
14	A"	3162	3018	39.78
15	A"	3136	2993	2.42
16	A"	1505	1437	9.18
17	A"	1302	1242	0.37
18	A"	1168	1115	5.44
19	A"	809	772	1.62
20	A"	228	217	0.37
21	A"	85	81	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	1.487	0.910	0.000
C2	0.000	0.671	0.000
O3	-0.212	-0.761	0.000
O4	-1.479	-1.059	0.000
H5	1.690	1.983	0.000
H6	1.954	0.476	0.885
H7	1.954	0.476	-0.885
H8	-0.493	1.070	-0.888
H9	-0.493	1.070	0.888

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5060	2.3831	3.5601	1.0915	1.0909	1.0909	2.1760	2.1760
C2	1.5060		1.4471	2.2758	2.1393	2.1542	2.1542	1.0914	1.0914
O3	2.3831	1.4471		1.3013	3.3383	2.6472	2.6472	2.0537	2.0537
O4	3.5601	2.2758	1.3013		4.3924	3.8637	3.8637	2.5082	2.5082
H5	1.0915	2.1393	3.3383	4.3924		1.7672	1.7672	2.5275	2.5275
H6	1.0909	2.1542	2.6472	3.8637	1.7672		1.7694	3.0801	2.5189
H7	1.0909	2.1542	2.6472	3.8637	1.7672	1.7694		2.5189	3.0801
H8	2.1760	1.0914	2.0537	2.5082	2.5275	3.0801	2.5189		1.7758
H9	2.1760	1.0914	2.0537	2.5082	2.5275	2.5189	3.0801	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.595	C1	C2	H8	112.843
C1	C2	H9	112.843	C2	C1	H5	109.870
C2	C1	H6	111.098	C2	C1	H7	111.098
C2	O3	O4	111.695	O3	C2	H8	107.172
O3	C2	H9	107.172	H5	C1	H6	108.144
H5	C1	H7	108.144	H6	C1	H7	108.387
H8	C2	H9	108.898

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

using model chemistry: mPW1PW91/6-311G*

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	-0.693
2	C	-0.217
3	O	-0.126
4	O	-0.151
5	H	0.236
6	H	0.242
7	H	0.242
8	H	0.234
9	H	0.234

	x	y	z	Total
	1.588	2.455	0.000	2.924
CHELPG
AIM
ESP

	x	y	z
x	5.556	0.952	0.000
y	0.952	4.570	0.000
z	0.000	0.000	3.748

<r²>	88.613
(<r²>)^1/2	9.413

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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