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	hartrees
Energy at 0K	-227.396744
Energy at 298.15K	-227.402736
HF Energy	-226.993523
Nuclear repulsion energy	120.815666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3037	13.66
2	A'	3123	2982	13.25
3	A'	3105	2965	7.16
4	A'	1613	1540	2.14
5	A'	1603	1530	5.56
6	A'	1500	1433	3.15
7	A'	1470	1404	41.77
8	A'	1396	1333	94.67
9	A'	1171	1118	6.19
10	A'	1018	972	11.40
11	A'	859	820	3.42
12	A'	483	461	8.31
13	A'	295	282	0.73
14	A"	3197	3052	31.38
15	A"	3173	3029	5.02
16	A"	1590	1518	6.11
17	A"	1334	1274	0.49
18	A"	1192	1138	4.02
19	A"	863	824	1.55
20	A"	240	229	0.64
21	A"	81	77	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.514	0.929	0.000
C2	0.000	0.698	0.000
O3	-0.173	-0.797	0.000
O4	-1.547	-1.067	0.000
H5	1.729	2.002	0.000
H6	1.959	0.476	0.889
H7	1.959	0.476	-0.889
H8	-0.482	1.100	-0.893
H9	-0.482	1.100	0.893

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5310	2.4137	3.6545	1.0942	1.0927	1.0927	2.1931	2.1931
C2	1.5310		1.5058	2.3480	2.1651	2.1630	2.1630	1.0918	1.0918
O3	2.4137	1.5058		1.4005	3.3844	2.6379	2.6379	2.1203	2.1203
O4	3.6545	2.3480	1.4005		4.4894	3.9330	3.9330	2.5756	2.5756
H5	1.0942	2.1651	3.3844	4.4894		1.7812	1.7812	2.5491	2.5491
H6	1.0927	2.1630	2.6379	3.9330	1.7812		1.7772	3.0865	2.5200
H7	1.0927	2.1630	2.6379	3.9330	1.7812	1.7772		2.5200	3.0865
H8	2.1931	1.0918	2.1203	2.5756	2.5491	3.0865	2.5200		1.7869
H9	2.1931	1.0918	2.1203	2.5756	2.5491	2.5200	3.0865	1.7869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	105.270	C1	C2	H8	112.387
C1	C2	H9	112.387	C2	C1	H5	110.006
C2	C1	H6	109.929	C2	C1	H7	109.929
C2	O3	O4	107.724	O3	C2	H8	108.361
O3	C2	H9	108.361	H5	C1	H6	109.066
H5	C1	H7	109.066	H6	C1	H7	108.818
H8	C2	H9	109.830

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

using model chemistry: MP2=FULL/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: MP2=FULL/3-21G

States and conformations

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