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	hartrees
Energy at 0K	-229.414665
Energy at 298.15K	-229.420363
HF Energy	-229.414665
Nuclear repulsion energy	119.455139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3058	3034	20.90
2	A'	3010	2987	10.65
3	A'	2986	2963	12.64
4	A'	1510	1498	7.77
5	A'	1492	1481	1.43
6	A'	1422	1411	9.40
7	A'	1339	1329	21.09
8	A'	1110	1102	5.49
9	A'	987	980	8.45
10	A'	944	937	7.62
11	A'	734	728	3.33
12	A'	453	449	9.47
13	A'	280	278	1.12
14	A"	3084	3060	41.09
15	A"	3058	3035	0.00
16	A"	1492	1480	7.98
17	A"	1250	1241	0.12
18	A"	1107	1099	4.72
19	A"	808	802	2.54
20	A"	204	203	0.39
21	A"	61	60	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	1.503	0.988	0.000
C2	0.000	0.716	0.000
O3	-0.167	-0.803	0.000
O4	-1.538	-1.146	0.000
H5	1.680	2.077	0.000
H6	1.983	0.560	0.894
H7	1.983	0.560	-0.894
H8	-0.514	1.086	-0.900
H9	-0.514	1.086	0.900

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5272	2.4483	3.7147	1.1034	1.1015	1.1015	2.2105	2.2105
C2	1.5272		1.5277	2.4150	2.1625	2.1807	2.1807	1.1005	1.1005
O3	2.4483	1.5277		1.4131	3.4213	2.6978	2.6978	2.1207	2.1207
O4	3.7147	2.4150	1.4131		4.5548	4.0130	4.0130	2.6156	2.6156
H5	1.1034	2.1625	3.4213	4.5548		1.7866	1.7866	2.5705	2.5705
H6	1.1015	2.1807	2.6978	4.0130	1.7866		1.7890	3.1192	2.5512
H7	1.1015	2.1807	2.6978	4.0130	1.7866	1.7890		2.5512	3.1192
H8	2.2105	1.1005	2.1207	2.6156	2.5705	3.1192	2.5512		1.8003
H9	2.2105	1.1005	2.1207	2.6156	2.5705	2.5512	3.1192	1.8003

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	106.532	C1	C2	H8	113.548
C1	C2	H9	113.548	C2	C1	H5	109.531
C2	C1	H6	111.070	C2	C1	H7	111.070
C2	O3	O4	110.346	O3	C2	H8	106.448
O3	C2	H9	106.448	H5	C1	H6	108.244
H5	C1	H7	108.244	H6	C1	H7	108.593
H8	C2	H9	109.759

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

using model chemistry: BLYP/6-31G

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	-0.384
2	C	-0.021
3	O	-0.207
4	O	-0.149
5	H	0.141
6	H	0.152
7	H	0.152
8	H	0.158
9	H	0.158

	x	y	z	Total
	1.640	2.859	0.000	3.296
CHELPG
AIM
ESP

	x	y	z
x	5.618	1.282	0.000
y	1.282	4.698	0.000
z	0.000	0.000	3.508

<r²>	94.481
(<r²>)^1/2	9.720

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

using model chemistry: BLYP/6-31G

States and conformations

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