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	hartrees
Energy at 0K	-229.297194
Energy at 298.15K	-229.303152
HF Energy	-229.297194
Nuclear repulsion energy	124.356137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3017	13.94
2	A'	3100	2948	14.54
3	A'	3089	2937	9.61
4	A'	1533	1458	5.58
5	A'	1521	1446	1.09
6	A'	1444	1373	22.52
7	A'	1395	1326	10.09
8	A'	1263	1201	18.44
9	A'	1161	1104	8.68
10	A'	1057	1005	16.44
11	A'	872	829	1.87
12	A'	518	492	10.01
13	A'	309	294	1.33
14	A"	3180	3024	27.41
15	A"	3153	2998	5.52
16	A"	1512	1438	7.57
17	A"	1291	1228	0.08
18	A"	1166	1109	5.01
19	A"	809	770	1.76
20	A"	227	216	0.35
21	A"	77	73	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	1.490	0.907	0.000
C2	0.000	0.670	0.000
O3	-0.211	-0.763	0.000
O4	-1.485	-1.053	0.000
H5	1.694	1.982	0.000
H6	1.956	0.470	0.888
H7	1.956	0.470	-0.888
H8	-0.492	1.073	-0.890
H9	-0.492	1.073	0.890

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5090	2.3840	3.5627	1.0943	1.0939	1.0939	2.1797	2.1797
C2	1.5090		1.4487	2.2746	2.1426	2.1577	2.1577	1.0942	1.0942
O3	2.3840	1.4487		1.3065	3.3414	2.6466	2.6466	2.0598	2.0598
O4	3.5627	2.2746	1.3065		4.3950	3.8662	3.8662	2.5093	2.5093
H5	1.0943	2.1426	3.3414	4.3950		1.7734	1.7734	2.5297	2.5297
H6	1.0939	2.1577	2.6466	3.8662	1.7734		1.7755	3.0857	2.5220
H7	1.0939	2.1577	2.6466	3.8662	1.7734	1.7755		2.5220	3.0857
H8	2.1797	1.0942	2.0598	2.5093	2.5297	3.0857	2.5220		1.7806
H9	2.1797	1.0942	2.0598	2.5093	2.5297	2.5220	3.0857	1.7806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.399	C1	C2	H8	112.747
C1	C2	H9	112.747	C2	C1	H5	109.758
C2	C1	H6	110.978	C2	C1	H7	110.978
C2	O3	O4	111.183	O3	C2	H8	107.376
O3	C2	H9	107.376	H5	C1	H6	108.274
H5	C1	H7	108.274	H6	C1	H7	108.493
H8	C2	H9	108.908

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	-0.551
2	C	-0.079
3	O	-0.172
4	O	-0.164
5	H	0.189
6	H	0.197
7	H	0.197
8	H	0.192
9	H	0.192

	x	y	z	Total
	1.579	2.407	0.000	2.878
CHELPG
AIM
ESP

	x	y	z
x	5.291	0.932	0.000
y	0.932	4.407	0.000
z	0.000	0.000	3.653

<r²>	88.539
(<r²>)^1/2	9.410

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)