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	hartrees
Energy at 0K	-229.330607
Energy at 298.15K	-229.336436
HF Energy	-229.330607
Nuclear repulsion energy	122.962505

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3061	3029	17.61
2	A'	2993	2962	16.89
3	A'	2987	2956	12.10
4	A'	1473	1458	8.18
5	A'	1453	1438	1.22
6	A'	1379	1365	22.74
7	A'	1334	1320	9.57
8	A'	1141	1129	9.92
9	A'	1101	1090	0.46
10	A'	989	979	11.79
11	A'	795	787	0.73
12	A'	490	485	9.37
13	A'	295	292	1.62
14	A"	3069	3037	35.10
15	A"	3041	3009	4.54
16	A"	1454	1439	9.60
17	A"	1243	1230	0.16
18	A"	1110	1099	4.93
19	A"	777	769	2.17
20	A"	210	208	0.28
21	A"	79	78	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	1.492	0.936	0.000
C2	0.000	0.684	0.000
O3	-0.203	-0.776	0.000
O4	-1.492	-1.086	0.000
H5	1.689	2.019	0.000
H6	1.968	0.504	0.892
H7	1.968	0.504	-0.892
H8	-0.507	1.073	-0.896
H9	-0.507	1.073	0.896

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5132	2.4091	3.6050	1.1003	1.0997	1.0997	2.1952	2.1952
C2	1.5132		1.4739	2.3155	2.1525	2.1685	2.1685	1.1006	1.1006
O3	2.4091	1.4739		1.3259	3.3746	2.6735	2.6735	2.0767	2.0767
O4	3.6050	2.3155	1.3259		4.4453	3.9114	3.9114	2.5369	2.5369
H5	1.1003	2.1525	3.3746	4.4453		1.7801	1.7801	2.5535	2.5535
H6	1.0997	2.1685	2.6735	3.9114	1.7801		1.7841	3.1064	2.5402
H7	1.0997	2.1685	2.6735	3.9114	1.7801	1.7841		2.5402	3.1064
H8	2.1952	1.1006	2.0767	2.5369	2.5535	3.1064	2.5402		1.7919
H9	2.1952	1.1006	2.0767	2.5369	2.5535	2.5402	3.1064	1.7919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.507	C1	C2	H8	113.310
C1	C2	H9	113.310	C2	C1	H5	109.885
C2	C1	H6	111.193	C2	C1	H7	111.193
C2	O3	O4	111.484	O3	C2	H8	106.642
O3	C2	H9	106.642	H5	C1	H6	108.020
H5	C1	H7	108.020	H6	C1	H7	108.419
H8	C2	H9	108.991

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

using model chemistry: PBEPBE/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	-0.675
2	C	-0.226
3	O	-0.097
4	O	-0.163
5	H	0.231
6	H	0.236
7	H	0.236
8	H	0.228
9	H	0.228

	x	y	z	Total
	1.679	2.444	0.000	2.965
CHELPG
AIM
ESP

	x	y	z
x	5.829	1.061	0.000
y	1.061	4.930	0.000
z	0.000	0.000	3.914

<r²>	90.599
(<r²>)^1/2	9.518

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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