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	hartrees
Energy at 0K	-229.489603
Energy at 298.15K	-229.495555
HF Energy	-229.489603
Nuclear repulsion energy	124.395973

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3038	10.71
2	A'	3083	2954	11.66
3	A'	3077	2949	13.16
4	A'	1486	1424	5.58
5	A'	1477	1415	0.38
6	A'	1409	1350	23.14
7	A'	1362	1306	7.69
8	A'	1246	1194	22.40
9	A'	1146	1098	6.47
10	A'	1056	1012	17.69
11	A'	863	827	2.22
12	A'	517	495	9.99
13	A'	306	293	1.43
14	A"	3174	3041	20.67
15	A"	3140	3009	7.73
16	A"	1460	1399	7.39
17	A"	1268	1215	0.27
18	A"	1141	1094	5.49
19	A"	802	769	2.15
20	A"	224	214	0.35
21	A"	74	71	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	1.487	0.911	0.000
C2	0.000	0.668	0.000
O3	-0.211	-0.764	0.000
O4	-1.480	-1.056	0.000
H5	1.687	1.991	0.000
H6	1.958	0.474	0.891
H7	1.958	0.474	-0.891
H8	-0.497	1.073	-0.894
H9	-0.497	1.073	0.894

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5067	2.3856	3.5599	1.0986	1.0986	1.0986	2.1817	2.1817
C2	1.5067		1.4480	2.2724	2.1436	2.1601	2.1601	1.0996	1.0996
O3	2.3856	1.4480		1.3017	3.3459	2.6522	2.6522	2.0626	2.0626
O4	3.5599	2.2724	1.3017		4.3947	3.8673	3.8673	2.5094	2.5094
H5	1.0986	2.1436	3.3459	4.3947		1.7804	1.7804	2.5317	2.5317
H6	1.0986	2.1601	2.6522	3.8673	1.7804		1.7821	3.0936	2.5267
H7	1.0986	2.1601	2.6522	3.8673	1.7804	1.7821		2.5267	3.0936
H8	2.1817	1.0996	2.0626	2.5094	2.5317	3.0936	2.5267		1.7878
H9	2.1817	1.0996	2.0626	2.5094	2.5317	2.5267	3.0936	1.7878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.669	C1	C2	H8	112.736
C1	C2	H9	112.736	C2	C1	H5	109.737
C2	C1	H6	111.047	C2	C1	H7	111.047
C2	O3	O4	111.350	O3	C2	H8	107.324
O3	C2	H9	107.324	H5	C1	H6	108.257
H5	C1	H7	108.257	H6	C1	H7	108.406
H8	C2	H9	108.766

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

using model chemistry: mPW1PW91/cc-pVDZ

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	-0.119
2	C	0.089
3	O	-0.128
4	O	-0.148
5	H	0.058
6	H	0.064
7	H	0.064
8	H	0.060
9	H	0.060

	x	y	z	Total
	1.550	2.332	0.000	2.800
CHELPG
AIM
ESP

	x	y	z
x	5.485	0.954	0.000
y	0.954	4.486	0.000
z	0.000	0.000	3.688

<r²>	88.544
(<r²>)^1/2	9.410

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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