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	hartrees
Energy at 0K	-45.763027
Energy at 298.15K	-45.768982
HF Energy	-45.163038
Nuclear repulsion energy	71.090073

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3034	18.47
2	A'	3117	2970	17.72
3	A'	3084	2938	12.44
4	A'	1546	1473	4.85
5	A'	1535	1462	2.55
6	A'	1456	1387	17.46
7	A'	1403	1336	3.69
8	A'	1268	1208	152.45
9	A'	1157	1102	7.79
10	A'	1046	997	17.87
11	A'	865	824	5.73
12	A'	505	481	10.90
13	A'	308	294	1.55
14	A"	3205	3053	36.49
15	A"	3184	3034	0.11
16	A"	1523	1451	7.57
17	A"	1289	1228	0.05
18	A"	1175	1119	4.17
19	A"	810	772	0.53
20	A"	236	225	0.43
21	A"	67	63	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.509	0.901	0.000
C2	0.000	0.690	0.000
O3	-0.212	-0.770	0.000
O4	-1.504	-1.054	0.000
H5	1.724	1.974	0.000
H6	1.960	0.454	0.890
H7	1.960	0.454	-0.890
H8	-0.486	1.084	-0.896
H9	-0.486	1.084	0.896

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5236	2.3988	3.5914	1.0944	1.0931	1.0931	2.1943	2.1943
C2	1.5236		1.4755	2.3028	2.1494	2.1652	2.1652	1.0930	1.0930
O3	2.3988	1.4755		1.3226	3.3582	2.6472	2.6472	2.0779	2.0779
O4	3.5914	2.3028	1.3226		4.4255	3.8811	3.8811	2.5323	2.5323
H5	1.0944	2.1494	3.3582	4.4255		1.7770	1.7770	2.5447	2.5447
H6	1.0931	2.1652	2.6472	3.8811	1.7770		1.7802	3.0931	2.5251
H7	1.0931	2.1652	2.6472	3.8811	1.7770	1.7802		2.5251	3.0931
H8	2.1943	1.0930	2.0779	2.5323	2.5447	3.0931	2.5251		1.7926
H9	2.1943	1.0930	2.0779	2.5323	2.5447	2.5251	3.0931	1.7926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	106.219	C1	C2	H8	112.958
C1	C2	H9	112.958	C2	C1	H5	109.273
C2	C1	H6	110.598	C2	C1	H7	110.598
C2	O3	O4	110.650	O3	C2	H8	107.051
O3	C2	H9	107.051	H5	C1	H6	108.646
H5	C1	H7	108.646	H6	C1	H7	109.032
H8	C2	H9	110.173

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

using model chemistry: MP2/CEP-121G*

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/CEP-121G*

States and conformations

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