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	hartrees
Energy at 0K	-228.341806
Energy at 298.15K	-228.348022
HF Energy	-228.341806
Nuclear repulsion energy	125.628372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	2938	37.78
2	A'	3198	2899	22.24
3	A'	3175	2878	18.82
4	A'	1646	1492	4.89
5	A'	1617	1466	2.07
6	A'	1556	1410	22.22
7	A'	1516	1374	5.19
8	A'	1291	1170	89.99
9	A'	1253	1136	23.22
10	A'	1118	1013	20.25
11	A'	954	865	6.57
12	A'	549	498	7.94
13	A'	337	306	0.88
14	A"	3258	2953	63.41
15	A"	3231	2929	0.14
16	A"	1600	1451	5.21
17	A"	1398	1268	0.95
18	A"	1278	1159	4.86
19	A"	873	792	0.29
20	A"	257	233	0.59
21	A"	105	95	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.494	0.883	0.000
C2	0.000	0.657	0.000
O3	-0.220	-0.748	0.000
O4	-1.483	-1.030	0.000
H5	1.701	1.945	0.000
H6	1.949	0.444	0.879
H7	1.949	0.444	-0.879
H8	-0.468	1.076	-0.880
H9	-0.468	1.076	0.880

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5107	2.3659	3.5381	1.0828	1.0822	1.0822	2.1592	2.1592
C2	1.5107		1.4226	2.2463	2.1339	2.1481	2.1481	1.0812	1.0812
O3	2.3659	1.4226		1.2934	3.3087	2.6263	2.6263	2.0402	2.0402
O4	3.5381	2.2463	1.2934		4.3579	3.8364	3.8364	2.4977	2.4977
H5	1.0828	2.1339	3.3087	4.3579		1.7570	1.7570	2.4976	2.4976
H6	1.0822	2.1481	2.6263	3.8364	1.7570		1.7573	3.0551	2.4980
H7	1.0822	2.1481	2.6263	3.8364	1.7570	1.7573		2.4980	3.0551
H8	2.1592	1.0812	2.0402	2.4977	2.4976	3.0551	2.4980		1.7604
H9	2.1592	1.0812	2.0402	2.4977	2.4976	2.4980	3.0551	1.7604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.488	C1	C2	H8	111.752
C1	C2	H9	111.752	C2	C1	H5	109.619
C2	C1	H6	110.795	C2	C1	H7	110.795
C2	O3	O4	111.516	O3	C2	H8	108.371
O3	C2	H9	108.371	H5	C1	H6	108.499
H5	C1	H7	108.499	H6	C1	H7	108.570
H8	C2	H9	108.986

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

using model chemistry: HF/Def2TZVPP

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	-0.162
2	C	0.123
3	O	-0.145
4	O	-0.113
5	H	0.053
6	H	0.067
7	H	0.067
8	H	0.055
9	H	0.055

	x	y	z	Total
	1.165	2.234	0.000	2.519
CHELPG
AIM
ESP

	x	y	z
x	5.583	0.765	0.000
y	0.765	4.705	0.000
z	0.000	0.000	4.063

<r²>	87.447
(<r²>)^1/2	9.351

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

using model chemistry: HF/Def2TZVPP

States and conformations

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