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	hartrees
Energy at 0K	-229.550444
Energy at 298.15K	-229.556472
HF Energy	-229.550444
Nuclear repulsion energy	124.578848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3012	14.34
2	A'	3083	2949	13.07
3	A'	3069	2936	10.78
4	A'	1520	1454	7.63
5	A'	1511	1445	1.39
6	A'	1438	1375	17.97
7	A'	1395	1335	9.87
8	A'	1277	1222	20.42
9	A'	1156	1105	7.50
10	A'	1044	999	18.72
11	A'	877	839	2.92
12	A'	518	496	10.28
13	A'	318	304	1.45
14	A"	3156	3019	26.89
15	A"	3131	2995	1.71
16	A"	1489	1424	7.27
17	A"	1293	1237	0.38
18	A"	1164	1114	4.57
19	A"	822	786	1.37
20	A"	225	215	0.26
21	A"	91	87	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	1.493	0.909	0.000
C2	0.000	0.668	0.000
O3	-0.217	-0.755	0.000
O4	-1.482	-1.062	0.000
H5	1.687	1.980	0.000
H6	1.956	0.475	0.885
H7	1.956	0.475	-0.885
H8	-0.483	1.076	-0.888
H9	-0.483	1.076	0.888

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5121	2.3854	3.5687	1.0889	1.0890	1.0890	2.1720	2.1720
C2	1.5121		1.4391	2.2781	2.1375	2.1554	2.1554	1.0898	1.0898
O3	2.3854	1.4391		1.3024	3.3325	2.6487	2.6487	2.0525	2.0525
O4	3.5687	2.2781	1.3024		4.3934	3.8687	3.8687	2.5221	2.5221
H5	1.0889	2.1375	3.3325	4.3934		1.7668	1.7668	2.5124	2.5124
H6	1.0890	2.1554	2.6487	3.8687	1.7668		1.7698	3.0740	2.5116
H7	1.0890	2.1554	2.6487	3.8687	1.7668	1.7698		2.5116	3.0740
H8	2.1720	1.0898	2.0525	2.5221	2.5124	3.0740	2.5116		1.7750
H9	2.1720	1.0898	2.0525	2.5221	2.5124	2.5116	3.0740	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.831	C1	C2	H8	112.171
C1	C2	H9	112.171	C2	C1	H5	109.459
C2	C1	H6	110.875	C2	C1	H7	110.875
C2	O3	O4	112.299	O3	C2	H8	107.704
O3	C2	H9	107.704	H5	C1	H6	108.432
H5	C1	H7	108.432	H6	C1	H7	108.700
H8	C2	H9	109.056

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.785
2	C	-0.080
3	O	-0.115
4	O	-0.343
5	H	0.276
6	H	0.261
7	H	0.261
8	H	0.263
9	H	0.263

	x	y	z	Total
	1.736	2.477	0.000	3.024
CHELPG
AIM
ESP

	x	y	z
x	6.551	0.990	0.000
y	0.990	5.646	0.000
z	0.000	0.000	4.626

<r²>	88.748
(<r²>)^1/2	9.421

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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