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	hartrees
Energy at 0K	-229.048032
Energy at 298.15K	-229.054049
HF Energy	-228.265641
Nuclear repulsion energy	124.130731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3015	12.15
2	A'	3116	2952	11.37
3	A'	3098	2935	8.11
4	A'	1542	1461	3.74
5	A'	1528	1447	1.70
6	A'	1449	1373	17.38
7	A'	1406	1332	10.62
8	A'	1177	1116	13.03
9	A'	1163	1102	13.83
10	A'	1064	1008	14.04
11	A'	883	836	2.22
12	A'	516	489	8.97
13	A'	310	294	1.15
14	A"	3191	3023	23.86
15	A"	3168	3001	2.52
16	A"	1516	1436	5.16
17	A"	1297	1229	0.23
18	A"	1182	1120	4.25
19	A"	814	771	0.88
20	A"	233	221	0.41
21	A"	93	88	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	1.498	0.897	0.000
C2	0.000	0.667	0.000
O3	-0.206	-0.765	0.000
O4	-1.498	-1.036	0.000
H5	1.707	1.969	0.000
H6	1.957	0.455	0.887
H7	1.957	0.455	-0.887
H8	-0.487	1.071	-0.890
H9	-0.487	1.071	0.890

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5158	2.3807	3.5662	1.0919	1.0915	1.0915	2.1825	2.1825
C2	1.5158		1.4473	2.2688	2.1464	2.1585	2.1585	1.0915	1.0915
O3	2.3807	1.4473		1.3205	3.3367	2.6366	2.6366	2.0596	2.0596
O4	3.5662	2.2688	1.3205		4.3936	3.8661	3.8661	2.5009	2.5009
H5	1.0919	2.1464	3.3367	4.3936		1.7721	1.7721	2.5318	2.5318
H6	1.0915	2.1585	2.6366	3.8661	1.7721		1.7731	3.0831	2.5201
H7	1.0915	2.1585	2.6366	3.8661	1.7721	1.7731		2.5201	3.0831
H8	2.1825	1.0915	2.0596	2.5009	2.5318	3.0831	2.5201		1.7791
H9	2.1825	1.0915	2.0596	2.5009	2.5318	2.5201	3.0831	1.7791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	106.900	C1	C2	H8	112.644
C1	C2	H9	112.644	C2	C1	H5	109.718
C2	C1	H6	110.707	C2	C1	H7	110.707
C2	O3	O4	110.028	O3	C2	H8	107.611
O3	C2	H9	107.611	H5	C1	H6	108.510
H5	C1	H7	108.510	H6	C1	H7	108.626
H8	C2	H9	109.162

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

using model chemistry: QCISD/6-31G(2df,p)

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(2df,p)

States and conformations

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