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	hartrees
Energy at 0K	-228.221711
Energy at 298.15K	-228.227627
HF Energy	-228.221711
Nuclear repulsion energy	121.267543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3026	11.25
2	A'	3114	2973	9.56
3	A'	3092	2952	6.69
4	A'	1571	1500	9.81
5	A'	1560	1489	3.58
6	A'	1468	1401	19.01
7	A'	1385	1322	14.99
8	A'	1159	1106	9.04
9	A'	1132	1081	34.60
10	A'	1029	983	13.73
11	A'	854	815	1.65
12	A'	478	456	9.88
13	A'	290	277	0.76
14	A"	3188	3043	26.40
15	A"	3162	3018	0.64
16	A"	1552	1482	9.91
17	A"	1309	1249	0.60
18	A"	1159	1106	5.03
19	A"	846	808	3.70
20	A"	220	210	0.45
21	A"	81	77	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.497	0.942	0.000
C2	0.000	0.687	0.000
O3	-0.162	-0.795	0.000
O4	-1.538	-1.074	0.000
H5	1.692	2.018	0.000
H6	1.955	0.500	0.888
H7	1.955	0.500	-0.888
H8	-0.491	1.077	-0.893
H9	-0.491	1.077	0.893

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5183	2.4015	3.6434	1.0938	1.0928	1.0928	2.1831	2.1831
C2	1.5183		1.4904	2.3378	2.1530	2.1557	2.1557	1.0912	1.0912
O3	2.4015	1.4904		1.4044	3.3689	2.6360	2.6360	2.0995	2.0995
O4	3.6434	2.3378	1.4044		4.4715	3.9334	3.9334	2.5531	2.5531
H5	1.0938	2.1530	3.3689	4.4715		1.7783	1.7783	2.5395	2.5395
H6	1.0928	2.1557	2.6360	3.9334	1.7783		1.7761	3.0804	2.5131
H7	1.0928	2.1557	2.6360	3.9334	1.7783	1.7761		2.5131	3.0804
H8	2.1831	1.0912	2.0995	2.5531	2.5395	3.0804	2.5131		1.7868
H9	2.1831	1.0912	2.0995	2.5531	2.5395	2.5131	3.0804	1.7868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	105.911	C1	C2	H8	112.536
C1	C2	H9	112.536	C2	C1	H5	109.958
C2	C1	H6	110.232	C2	C1	H7	110.232
C2	O3	O4	107.685	O3	C2	H8	107.825
O3	C2	H9	107.825	H5	C1	H6	108.837
H5	C1	H7	108.837	H6	C1	H7	108.706
H8	C2	H9	109.914

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

using model chemistry: mPW1PW91/3-21G

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	-0.668
2	C	-0.196
3	O	-0.235
4	O	-0.110
5	H	0.230
6	H	0.243
7	H	0.243
8	H	0.246
9	H	0.246

	x	y	z	Total
	1.262	2.531	0.000	2.828
CHELPG
AIM
ESP

	x	y	z
x	5.085	1.032	0.000
y	1.032	4.023	0.000
z	0.000	0.000	3.235

<r²>	91.145
(<r²>)^1/2	9.547

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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