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	hartrees
Energy at 0K	-228.205077
Energy at 298.15K	-228.211173
HF Energy	-228.205077
Nuclear repulsion energy	122.530771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3306	2977	52.19
2	A'	3267	2942	29.43
3	A'	3217	2897	30.13
4	A'	1671	1505	9.00
5	A'	1650	1485	6.68
6	A'	1577	1420	19.03
7	A'	1538	1385	11.42
8	A'	1250	1125	22.89
9	A'	1142	1028	60.55
10	A'	1055	950	22.10
11	A'	907	817	9.87
12	A'	514	463	6.72
13	A'	318	286	1.25
14	A"	3337	3005	79.53
15	A"	3309	2979	5.03
16	A"	1634	1472	8.71
17	A"	1406	1266	0.23
18	A"	1290	1161	8.68
19	A"	902	812	1.17
20	A"	241	217	1.11
21	A"	97	87	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	1.500	0.929	0.000
C2	0.000	0.688	0.000
O3	-0.192	-0.761	0.000
O4	-1.516	-1.097	0.000
H5	1.699	1.995	0.000
H6	1.959	0.493	0.877
H7	1.959	0.493	-0.877
H8	-0.478	1.089	-0.882
H9	-0.478	1.089	0.882

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5195	2.3918	3.6337	1.0837	1.0821	1.0821	2.1720	2.1720
C2	1.5195		1.4622	2.3420	2.1429	2.1555	2.1555	1.0802	1.0802
O3	2.3918	1.4622		1.3663	3.3419	2.6398	2.6398	2.0699	2.0699
O4	3.6337	2.3420	1.3663		4.4600	3.9210	3.9210	2.5757	2.5757
H5	1.0837	2.1429	3.3419	4.4600		1.7587	1.7587	2.5170	2.5170
H6	1.0821	2.1555	2.6398	3.9210	1.7587		1.7550	3.0645	2.5093
H7	1.0821	2.1555	2.6398	3.9210	1.7587	1.7550		2.5093	3.0645
H8	2.1720	1.0802	2.0699	2.5757	2.5170	3.0645	2.5093		1.7633
H9	2.1720	1.0802	2.0699	2.5757	2.5170	2.5093	3.0645	1.7633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	106.658	C1	C2	H8	112.222
C1	C2	H9	112.222	C2	C1	H5	109.673
C2	C1	H6	110.772	C2	C1	H7	110.772
C2	O3	O4	111.745	O3	C2	H8	108.069
O3	C2	H9	108.069	H5	C1	H6	108.594
H5	C1	H7	108.594	H6	C1	H7	108.374
H8	C2	H9	109.400

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

using model chemistry: HF/SDD

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	-0.552
2	C	-0.065
3	O	-0.292
4	O	-0.048
5	H	0.178
6	H	0.203
7	H	0.203
8	H	0.187
9	H	0.187

	x	y	z	Total
	0.983	2.869	0.000	3.033
CHELPG
AIM
ESP

	x	y	z
x	4.966	0.907	0.000
y	0.907	3.992	0.000
z	0.000	0.000	3.299

<r²>	90.957
(<r²>)^1/2	9.537

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

using model chemistry: HF/SDD

States and conformations

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