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	hartrees
Energy at 0K	-46.137446
Energy at 298.15K	-46.143333
HF Energy	-46.137446
Nuclear repulsion energy	70.511965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3023	35.93
2	A'	3075	2970	21.27
3	A'	3059	2954	17.95
4	A'	1506	1455	6.39
5	A'	1492	1441	1.10
6	A'	1418	1369	21.34
7	A'	1366	1319	13.12
8	A'	1197	1156	18.69
9	A'	1126	1087	9.65
10	A'	1013	979	18.94
11	A'	838	809	3.45
12	A'	489	473	11.67
13	A'	298	288	1.29
14	A"	3149	3041	65.71
15	A"	3124	3017	1.45
16	A"	1483	1432	7.05
17	A"	1261	1218	0.02
18	A"	1139	1099	4.60
19	A"	786	759	2.15
20	A"	222	215	0.42
21	A"	87	84	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	1.518	0.920	0.000
C2	0.000	0.684	0.000
O3	-0.209	-0.777	0.000
O4	-1.517	-1.068	0.000
H5	1.718	2.006	0.000
H6	1.984	0.479	0.896
H7	1.984	0.479	-0.896
H8	-0.494	1.085	-0.900
H9	-0.494	1.085	0.900

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5360	2.4207	3.6276	1.1041	1.1027	1.1027	2.2098	2.2098
C2	1.5360		1.4750	2.3169	2.1679	2.1868	2.1868	1.1023	1.1023
O3	2.4207	1.4750		1.3397	3.3845	2.6811	2.6811	2.0874	2.0874
O4	3.6276	2.3169	1.3397		4.4622	3.9307	3.9307	2.5481	2.5481
H5	1.1041	2.1679	3.3845	4.4622		1.7907	1.7907	2.5591	2.5591
H6	1.1027	2.1868	2.6811	3.9307	1.7907		1.7927	3.1200	2.5511
H7	1.1027	2.1868	2.6811	3.9307	1.7907	1.7927		2.5511	3.1200
H8	2.2098	1.1023	2.0874	2.5481	2.5591	3.1200	2.5511		1.7998
H9	2.2098	1.1023	2.0874	2.5481	2.5591	2.5511	3.1200	1.7998

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.004	C1	C2	H8	112.737
C1	C2	H9	112.737	C2	C1	H5	109.315
C2	C1	H6	110.875	C2	C1	H7	110.875
C2	O3	O4	110.711	O3	C2	H8	107.298
O3	C2	H9	107.298	H5	C1	H6	108.479
H5	C1	H7	108.479	H6	C1	H7	108.752
H8	C2	H9	109.447

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

using model chemistry: B3LYP/CEP-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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Number	Element	Mulliken
1	C	-0.371
2	C	-0.237
3	O	-0.060
4	O	-0.164
5	H	0.160
6	H	0.158
7	H	0.158
8	H	0.178
9	H	0.178

	x	y	z	Total
	1.662	2.631	0.000	3.112
CHELPG
AIM
ESP

	x	y	z
x	5.746	1.125	0.000
y	1.125	4.476	0.000
z	0.000	0.000	3.466

<r²>	75.632
(<r²>)^1/2	8.697

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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