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	hartrees
Energy at 0K	-228.204635
Energy at 298.15K	-228.210729
HF Energy	-228.204635
Nuclear repulsion energy	122.527226

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3308	2977	53.35
2	A'	3268	2941	29.76
3	A'	3218	2896	30.67
4	A'	1671	1504	8.89
5	A'	1649	1484	6.64
6	A'	1578	1420	18.93
7	A'	1538	1384	11.47
8	A'	1249	1124	22.78
9	A'	1142	1028	60.39
10	A'	1056	950	21.77
11	A'	907	817	9.88
12	A'	514	463	6.74
13	A'	318	286	1.26
14	A"	3339	3005	81.06
15	A"	3311	2979	5.53
16	A"	1634	1470	8.62
17	A"	1406	1265	0.24
18	A"	1289	1160	8.67
19	A"	902	811	1.14
20	A"	241	217	1.11
21	A"	97	87	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	1.501	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	1.994	0.000
H6	1.959	0.493	0.878
H7	1.959	0.493	-0.878
H8	-0.478	1.090	-0.882
H9	-0.478	1.090	0.882

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5197	2.3919	3.6339	1.0837	1.0821	1.0821	2.1721	2.1721
C2	1.5197		1.4621	2.3422	2.1431	2.1557	2.1557	1.0802	1.0802
O3	2.3919	1.4621		1.3663	3.3420	2.6399	2.6399	2.0700	2.0700
O4	3.6339	2.3422	1.3663		4.4603	3.9211	3.9211	2.5760	2.5760
H5	1.0837	2.1431	3.3420	4.4603		1.7588	1.7588	2.5171	2.5171
H6	1.0821	2.1557	2.6399	3.9211	1.7588		1.7551	3.0646	2.5094
H7	1.0821	2.1557	2.6399	3.9211	1.7588	1.7551		2.5094	3.0646
H8	2.1721	1.0802	2.0700	2.5760	2.5171	3.0646	2.5094		1.7633
H9	2.1721	1.0802	2.0700	2.5760	2.5171	2.5094	3.0646	1.7633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	106.652	C1	C2	H8	112.217
C1	C2	H9	112.217	C2	C1	H5	109.672
C2	C1	H6	110.771	C2	C1	H7	110.771
C2	O3	O4	111.759	O3	C2	H8	108.076
O3	C2	H9	108.076	H5	C1	H6	108.594
H5	C1	H7	108.594	H6	C1	H7	108.377
H8	C2	H9	109.402

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

using model chemistry: HF/LANL2DZ

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	-0.537
2	C	-0.060
3	O	-0.292
4	O	-0.049
5	H	0.174
6	H	0.198
7	H	0.198
8	H	0.184
9	H	0.184

	x	y	z	Total
	0.984	2.870	0.000	3.034
CHELPG
AIM
ESP

	x	y	z
x	4.967	0.908	0.000
y	0.908	3.990	0.000
z	0.000	0.000	3.298

<r²>	90.968
(<r²>)^1/2	9.538

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

using model chemistry: HF/LANL2DZ

States and conformations

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