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	hartrees
Energy at 0K	-45.164447
Energy at 298.15K	-45.170636
HF Energy	-45.164447
Nuclear repulsion energy	71.852418

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3272	2956	54.57
2	A'	3233	2921	28.63
3	A'	3197	2888	26.72
4	A'	1658	1498	3.69
5	A'	1629	1472	1.98
6	A'	1568	1416	24.73
7	A'	1516	1370	10.79
8	A'	1286	1161	87.05
9	A'	1253	1132	21.79
10	A'	1118	1010	22.14
11	A'	953	860	9.45
12	A'	542	489	7.41
13	A'	332	300	1.24
14	A"	3297	2979	89.17
15	A"	3271	2955	1.37
16	A"	1615	1459	4.45
17	A"	1396	1261	1.15
18	A"	1279	1156	5.23
19	A"	868	784	0.00
20	A"	253	229	0.70
21	A"	104	94	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.507	0.885	0.000
C2	0.000	0.663	0.000
O3	-0.219	-0.754	0.000
O4	-1.498	-1.033	0.000
H5	1.716	1.952	0.000
H6	1.962	0.445	0.881
H7	1.962	0.445	-0.881
H8	-0.470	1.081	-0.884
H9	-0.470	1.081	0.884

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5232	2.3809	3.5653	1.0865	1.0854	1.0854	2.1741	2.1741
C2	1.5232		1.4344	2.2632	2.1458	2.1620	2.1620	1.0846	1.0846
O3	2.3809	1.4344		1.3090	3.3268	2.6407	2.6407	2.0524	2.0524
O4	3.5653	2.2632	1.3090		4.3863	3.8646	3.8646	2.5116	2.5116
H5	1.0865	2.1458	3.3268	4.3863		1.7629	1.7629	2.5133	2.5133
H6	1.0854	2.1620	2.6407	3.8646	1.7629		1.7627	3.0716	2.5137
H7	1.0854	2.1620	2.6407	3.8646	1.7629	1.7627		2.5137	3.0716
H8	2.1741	1.0846	2.0524	2.5116	2.5133	3.0716	2.5137		1.7677
H9	2.1741	1.0846	2.0524	2.5116	2.5133	2.5137	3.0716	1.7677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.185	C1	C2	H8	111.856
C1	C2	H9	111.856	C2	C1	H5	109.484
C2	C1	H6	110.837	C2	C1	H7	110.837
C2	O3	O4	111.087	O3	C2	H8	108.328
O3	C2	H9	108.328	H5	C1	H6	108.519
H5	C1	H7	108.519	H6	C1	H7	108.582
H8	C2	H9	109.151

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

using model chemistry: HF/CEP-121G*

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	-0.503
2	C	-0.045
3	O	-0.192
4	O	-0.093
5	H	0.170
6	H	0.175
7	H	0.175
8	H	0.157
9	H	0.157

	x	y	z	Total
	1.116	2.348	0.000	2.599
CHELPG
AIM
ESP

	x	y	z
x	5.273	0.726	0.000
y	0.726	4.384	0.000
z	0.000	0.000	3.848

<r²>	73.676
(<r²>)^1/2	8.583

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

using model chemistry: HF/CEP-121G*

States and conformations

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