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	hartrees
Energy at 0K	-229.229558
Energy at 298.15K	-229.235447
HF Energy	-229.229558
Nuclear repulsion energy	122.026272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3037	14.31
2	A'	3109	2974	10.50
3	A'	3085	2951	10.15
4	A'	1549	1482	11.12
5	A'	1540	1473	2.82
6	A'	1466	1403	19.92
7	A'	1404	1343	14.65
8	A'	1166	1115	6.62
9	A'	1072	1025	21.27
10	A'	1055	1009	19.52
11	A'	834	797	3.78
12	A'	494	472	9.86
13	A'	298	286	1.34
14	A"	3193	3054	29.43
15	A"	3167	3030	1.25
16	A"	1530	1463	10.63
17	A"	1301	1245	0.04
18	A"	1170	1120	6.53
19	A"	836	800	3.08
20	A"	217	207	0.51
21	A"	67	64	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.488	0.946	0.000
C2	0.000	0.697	0.000
O3	-0.182	-0.776	0.000
O4	-1.509	-1.107	0.000
H5	1.684	2.023	0.000
H6	1.957	0.512	0.887
H7	1.957	0.512	-0.887
H8	-0.500	1.082	-0.892
H9	-0.500	1.082	0.892

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5089	2.3986	3.6330	1.0944	1.0933	1.0933	2.1832	2.1832
C2	1.5089		1.4835	2.3519	2.1437	2.1566	2.1566	1.0929	1.0929
O3	2.3986	1.4835		1.3677	3.3637	2.6494	2.6494	2.0855	2.0855
O4	3.6330	2.3519	1.3677		4.4715	3.9269	3.9269	2.5708	2.5708
H5	1.0944	2.1437	3.3637	4.4715		1.7733	1.7733	2.5398	2.5398
H6	1.0933	2.1566	2.6494	3.9269	1.7733		1.7739	3.0866	2.5224
H7	1.0933	2.1566	2.6494	3.9269	1.7733	1.7739		2.5224	3.0866
H8	2.1832	1.0929	2.0855	2.5708	2.5398	3.0866	2.5224		1.7841
H9	2.1832	1.0929	2.0855	2.5708	2.5398	2.5224	3.0866	1.7841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	106.561	C1	C2	H8	113.126
C1	C2	H9	113.126	C2	C1	H5	109.840
C2	C1	H6	110.938	C2	C1	H7	110.938
C2	O3	O4	111.084	O3	C2	H8	107.110
O3	C2	H9	107.110	H5	C1	H6	108.299
H5	C1	H7	108.299	H6	C1	H7	108.442
H8	C2	H9	109.413

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

using model chemistry: HSEh1PBE/6-31G

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	-0.510
2	C	-0.081
3	O	-0.256
4	O	-0.126
5	H	0.182
6	H	0.195
7	H	0.195
8	H	0.201
9	H	0.201

	x	y	z	Total
	1.509	2.872	0.000	3.245
CHELPG
AIM
ESP

	x	y	z
x	5.376	1.124	0.000
y	1.124	4.372	0.000
z	0.000	0.000	3.438

<r²>	91.190
(<r²>)^1/2	9.549

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

using model chemistry: HSEh1PBE/6-31G

States and conformations

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