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	hartrees
Energy at 0K	-228.242706
Energy at 298.15K	-228.248909
HF Energy	-228.242706
Nuclear repulsion energy	125.273599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3288	2954	37.47
2	A'	3249	2919	21.44
3	A'	3219	2892	19.02
4	A'	1672	1502	2.61
5	A'	1644	1477	2.01
6	A'	1580	1420	22.91
7	A'	1536	1380	9.72
8	A'	1282	1152	87.65
9	A'	1265	1137	17.92
10	A'	1127	1013	17.00
11	A'	963	865	7.23
12	A'	551	495	7.46
13	A'	337	302	1.05
14	A"	3310	2974	68.88
15	A"	3285	2952	0.01
16	A"	1629	1463	4.20
17	A"	1410	1267	0.67
18	A"	1291	1160	5.97
19	A"	881	792	0.12
20	A"	259	232	0.71
21	A"	103	93	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.498	0.878	0.000
C2	0.000	0.660	0.000
O3	-0.219	-0.748	0.000
O4	-1.490	-1.026	0.000
H5	1.716	1.940	0.000
H6	1.951	0.434	0.880
H7	1.951	0.434	-0.880
H8	-0.469	1.079	-0.881
H9	-0.469	1.079	0.881

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5140	2.3645	3.5430	1.0847	1.0838	1.0838	2.1651	2.1651
C2	1.5140		1.4248	2.2502	2.1407	2.1518	2.1518	1.0822	1.0822
O3	2.3645	1.4248		1.3006	3.3119	2.6229	2.6229	2.0433	2.0433
O4	3.5430	2.2502	1.3006		4.3675	3.8398	3.8398	2.4999	2.4999
H5	1.0847	2.1407	3.3119	4.3675		1.7596	1.7596	2.5083	2.5083
H6	1.0838	2.1518	2.6229	3.8398	1.7596		1.7590	3.0611	2.5044
H7	1.0838	2.1518	2.6229	3.8398	1.7596	1.7590		2.5044	3.0611
H8	2.1651	1.0822	2.0433	2.4999	2.5083	3.0611	2.5044		1.7614
H9	2.1651	1.0822	2.0433	2.4999	2.5083	2.5044	3.0611	1.7614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.100	C1	C2	H8	111.932
C1	C2	H9	111.932	C2	C1	H5	109.816
C2	C1	H6	110.763	C2	C1	H7	110.763
C2	O3	O4	111.220	O3	C2	H8	108.405
O3	C2	H9	108.405	H5	C1	H6	108.470
H5	C1	H7	108.470	H6	C1	H7	108.492
H8	C2	H9	108.935

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

using model chemistry: HF/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	-0.516
2	C	0.005
3	O	-0.314
4	O	-0.076
5	H	0.175
6	H	0.186
7	H	0.186
8	H	0.177
9	H	0.177

	x	y	z	Total
	1.095	2.300	0.000	2.547
CHELPG
AIM
ESP

	x	y	z
x	4.850	0.694	0.000
y	0.694	4.045	0.000
z	0.000	0.000	3.567

<r²>	87.624
(<r²>)^1/2	9.361

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

using model chemistry: HF/6-31G*

States and conformations

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