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	hartrees
Energy at 0K	-227.376786
Energy at 298.15K	-227.382805
HF Energy	-226.994521
Nuclear repulsion energy	120.863783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	2987	17.07
2	A'	3153	2946	11.52
3	A'	3129	2923	9.36
4	A'	1629	1522	3.39
5	A'	1614	1508	5.86
6	A'	1517	1418	10.90
7	A'	1450	1355	14.87
8	A'	1258	1175	60.24
9	A'	1193	1115	10.23
10	A'	1033	965	11.87
11	A'	889	831	4.05
12	A'	487	455	7.48
13	A'	299	279	0.68
14	A"	3215	3004	38.05
15	A"	3192	2982	1.22
16	A"	1600	1495	6.23
17	A"	1350	1261	0.36
18	A"	1217	1137	4.91
19	A"	874	817	1.28
20	A"	238	222	0.74
21	A"	92	86	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	1.511	0.932	0.000
C2	0.000	0.689	0.000
O3	-0.165	-0.792	0.000
O4	-1.553	-1.069	0.000
H5	1.716	2.005	0.000
H6	1.961	0.484	0.887
H7	1.961	0.484	-0.887
H8	-0.481	1.091	-0.891
H9	-0.481	1.091	0.891

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5307	2.4045	3.6598	1.0919	1.0907	1.0907	2.1877	2.1877
C2	1.5307		1.4902	2.3457	2.1626	2.1617	2.1617	1.0890	1.0890
O3	2.4045	1.4902		1.4157	3.3704	2.6327	2.6327	2.1066	2.1066
O4	3.6598	2.3457	1.4157		4.4873	3.9425	3.9425	2.5705	2.5705
H5	1.0919	2.1626	3.3704	4.4873		1.7776	1.7776	2.5408	2.5408
H6	1.0907	2.1617	2.6327	3.9425	1.7776		1.7734	3.0804	2.5157
H7	1.0907	2.1617	2.6327	3.9425	1.7776	1.7734		2.5157	3.0804
H8	2.1877	1.0890	2.1066	2.5705	2.5408	3.0804	2.5157		1.7819
H9	2.1877	1.0890	2.1066	2.5705	2.5408	2.5157	3.0804	1.7819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	105.488	C1	C2	H8	112.156
C1	C2	H9	112.156	C2	C1	H5	109.969
C2	C1	H6	109.975	C2	C1	H7	109.975
C2	O3	O4	107.628	O3	C2	H8	108.521
O3	C2	H9	108.521	H5	C1	H6	109.061
H5	C1	H7	109.061	H6	C1	H7	108.773
H8	C2	H9	109.793

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

using model chemistry: CISD/3-21G*

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: CISD/3-21G*

States and conformations

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