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	hartrees
Energy at 0K	-228.918129
Energy at 298.15K	-228.924141
HF Energy	-228.248306
Nuclear repulsion energy	123.369194

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3020	18.70
2	A'	3140	2956	14.89
3	A'	3121	2938	11.58
4	A'	1569	1477	1.89
5	A'	1556	1465	1.87
6	A'	1477	1390	15.26
7	A'	1418	1335	17.94
8	A'	1178	1109	7.35
9	A'	1125	1059	18.15
10	A'	1066	1004	11.63
11	A'	882	831	4.42
12	A'	509	479	8.47
13	A'	311	293	1.35
14	A"	3219	3030	35.49
15	A"	3196	3009	4.41
16	A"	1544	1453	4.54
17	A"	1309	1232	0.07
18	A"	1192	1122	4.53
19	A"	827	779	0.32
20	A"	241	226	0.50
21	A"	89	83	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	1.494	0.916	0.000
C2	0.000	0.673	0.000
O3	-0.192	-0.772	0.000
O4	-1.506	-1.056	0.000
H5	1.691	1.988	0.000
H6	1.955	0.479	0.885
H7	1.955	0.479	-0.885
H8	-0.491	1.069	-0.888
H9	-0.491	1.069	0.888

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5141	2.3862	3.5905	1.0900	1.0893	1.0893	2.1802	2.1802
C2	1.5141		1.4574	2.2927	2.1424	2.1546	2.1546	1.0896	1.0896
O3	2.3862	1.4574		1.3443	3.3413	2.6379	2.6379	2.0659	2.0659
O4	3.5905	2.2927	1.3443		4.4145	3.8882	3.8882	2.5172	2.5172
H5	1.0900	2.1424	3.3413	4.4145		1.7693	1.7693	2.5285	2.5285
H6	1.0893	2.1546	2.6379	3.8882	1.7693		1.7705	3.0780	2.5157
H7	1.0893	2.1546	2.6379	3.8882	1.7693	1.7705		2.5157	3.0780
H8	2.1802	1.0896	2.0659	2.5172	2.5285	3.0780	2.5157		1.7766
H9	2.1802	1.0896	2.0659	2.5172	2.5285	2.5157	3.0780	1.7766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	106.826	C1	C2	H8	112.711
C1	C2	H9	112.711	C2	C1	H5	109.637
C2	C1	H6	110.654	C2	C1	H7	110.654
C2	O3	O4	109.773	O3	C2	H8	107.537
O3	C2	H9	107.537	H5	C1	H6	108.558
H5	C1	H7	108.558	H6	C1	H7	108.724
H8	C2	H9	109.234

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

using model chemistry: QCISD/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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All results from a given calculation for C2H5OO (ethylperoxy radical)

using model chemistry: QCISD/6-31G**

States and conformations

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