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	hartrees
Energy at 0K	-228.332404
Energy at 298.15K	-228.338629
HF Energy	-228.332404
Nuclear repulsion energy	125.599780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	2917	38.44
2	A'	3194	2878	22.58
3	A'	3172	2858	19.10
4	A'	1645	1482	4.51
5	A'	1617	1457	1.95
6	A'	1556	1402	22.93
7	A'	1516	1366	4.68
8	A'	1289	1161	89.56
9	A'	1255	1130	22.05
10	A'	1120	1009	19.51
11	A'	955	861	6.40
12	A'	549	495	7.75
13	A'	337	304	0.91
14	A"	3253	2931	65.41
15	A"	3227	2907	0.24
16	A"	1600	1442	5.12
17	A"	1398	1260	0.94
18	A"	1278	1152	5.12
19	A"	873	787	0.29
20	A"	256	231	0.63
21	A"	105	95	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.494	0.883	0.000
C2	0.000	0.657	0.000
O3	-0.222	-0.748	0.000
O4	-1.482	-1.030	0.000
H5	1.700	1.946	0.000
H6	1.950	0.445	0.879
H7	1.950	0.445	-0.879
H8	-0.469	1.076	-0.880
H9	-0.469	1.076	0.880

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5110	2.3668	3.5372	1.0830	1.0825	1.0825	2.1597	2.1597
C2	1.5110		1.4218	2.2448	2.1333	2.1495	2.1495	1.0817	1.0817
O3	2.3668	1.4218		1.2912	3.3087	2.6290	2.6290	2.0400	2.0400
O4	3.5372	2.2448	1.2912		4.3560	3.8373	3.8373	2.4970	2.4970
H5	1.0830	2.1333	3.3087	4.3560		1.7572	1.7572	2.4965	2.4965
H6	1.0825	2.1495	2.6290	3.8373	1.7572		1.7573	3.0566	2.5000
H7	1.0825	2.1495	2.6290	3.8373	1.7572	1.7573		2.5000	3.0566
H8	2.1597	1.0817	2.0400	2.4970	2.4965	3.0566	2.5000		1.7600
H9	2.1597	1.0817	2.0400	2.4970	2.4965	2.5000	3.0566	1.7600

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.572	C1	C2	H8	111.746
C1	C2	H9	111.746	C2	C1	H5	109.541
C2	C1	H6	110.871	C2	C1	H7	110.871
C2	O3	O4	111.585	O3	C2	H8	108.386
O3	C2	H9	108.386	H5	C1	H6	108.481
H5	C1	H7	108.481	H6	C1	H7	108.529
H8	C2	H9	108.889

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

using model chemistry: ROHF/cc-pVTZ

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	-0.285
2	C	0.062
3	O	-0.146
4	O	-0.099
5	H	0.093
6	H	0.104
7	H	0.104
8	H	0.084
9	H	0.084

	x	y	z	Total
	1.142	2.207	0.000	2.485
CHELPG
AIM
ESP

<r²>	87.431
(<r²>)^1/2	9.350

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

using model chemistry: ROHF/cc-pVTZ

States and conformations

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