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	hartrees
Energy at 0K	-229.544813
Energy at 298.15K	-229.550840
HF Energy	-229.544813
Nuclear repulsion energy	124.393032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3014	15.10
2	A'	3087	2948	13.25
3	A'	3075	2937	10.85
4	A'	1522	1453	7.67
5	A'	1511	1443	1.60
6	A'	1443	1378	23.48
7	A'	1400	1337	8.57
8	A'	1263	1206	21.11
9	A'	1157	1105	7.32
10	A'	1044	997	18.09
11	A'	877	838	3.51
12	A'	518	495	10.36
13	A'	318	304	2.01
14	A"	3164	3022	28.09
15	A"	3139	2997	3.22
16	A"	1491	1424	7.87
17	A"	1297	1239	0.25
18	A"	1168	1115	5.00
19	A"	824	787	1.11
20	A"	231	221	0.34
21	A"	88	84	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	1.493	0.911	0.000
C2	0.000	0.669	0.000
O3	-0.216	-0.756	0.000
O4	-1.484	-1.067	0.000
H5	1.687	1.984	0.000
H6	1.958	0.478	0.886
H7	1.958	0.478	-0.886
H8	-0.482	1.080	-0.888
H9	-0.482	1.080	0.888

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5129	2.3882	3.5742	1.0904	1.0903	1.0903	2.1727	2.1727
C2	1.5129		1.4413	2.2831	2.1397	2.1573	2.1573	1.0913	1.0913
O3	2.3882	1.4413		1.3048	3.3369	2.6520	2.6520	2.0572	2.0572
O4	3.5742	2.2831	1.3048		4.4005	3.8745	3.8745	2.5299	2.5299
H5	1.0904	2.1397	3.3369	4.4005		1.7688	1.7688	2.5128	2.5128
H6	1.0903	2.1573	2.6520	3.8745	1.7688		1.7719	3.0764	2.5132
H7	1.0903	2.1573	2.6520	3.8745	1.7688	1.7719		2.5132	3.0764
H8	2.1727	1.0913	2.0572	2.5299	2.5128	3.0764	2.5132		1.7766
H9	2.1727	1.0913	2.0572	2.5299	2.5128	2.5132	3.0764	1.7766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.857	C1	C2	H8	112.068
C1	C2	H9	112.068	C2	C1	H5	109.480
C2	C1	H6	110.888	C2	C1	H7	110.888
C2	O3	O4	112.391	O3	C2	H8	107.845
O3	C2	H9	107.845	H5	C1	H6	108.408
H5	C1	H7	108.408	H6	C1	H7	108.698
H8	C2	H9	108.978

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

using model chemistry: wB97X-D/TZVP

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	-0.352
2	C	-0.110
3	O	-0.025
4	O	-0.185
5	H	0.129
6	H	0.134
7	H	0.134
8	H	0.137
9	H	0.137

	x	y	z	Total
	1.701	2.599	0.000	3.106
CHELPG
AIM
ESP

	x	y	z
x	5.918	0.960	0.000
y	0.960	4.937	0.000
z	0.000	0.000	4.109

<r²>	88.962
(<r²>)^1/2	9.432

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

using model chemistry: wB97X-D/TZVP

States and conformations

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