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	hartrees
Energy at 0K	-228.267069
Energy at 298.15K	-228.273274
HF Energy	-228.267069
Nuclear repulsion energy	125.584547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3256	2948	32.50
2	A'	3203	2901	21.68
3	A'	3182	2881	18.08
4	A'	1645	1489	3.64
5	A'	1617	1464	1.57
6	A'	1555	1408	22.80
7	A'	1514	1371	5.35
8	A'	1298	1175	82.67
9	A'	1255	1136	22.77
10	A'	1121	1015	17.52
11	A'	955	864	5.33
12	A'	553	501	7.66
13	A'	336	304	0.87
14	A"	3270	2961	59.64
15	A"	3244	2937	1.90
16	A"	1601	1450	4.07
17	A"	1394	1263	0.81
18	A"	1278	1158	5.06
19	A"	868	786	0.31
20	A"	255	231	0.61
21	A"	102	92	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.498	0.876	0.000
C2	0.000	0.656	0.000
O3	-0.224	-0.748	0.000
O4	-1.484	-1.022	0.000
H5	1.710	1.940	0.000
H6	1.951	0.434	0.880
H7	1.951	0.434	-0.880
H8	-0.468	1.079	-0.881
H9	-0.468	1.079	0.881

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5139	2.3667	3.5351	1.0849	1.0844	1.0844	2.1641	2.1641
C2	1.5139		1.4217	2.2406	2.1383	2.1523	2.1523	1.0837	1.0837
O3	2.3667	1.4217		1.2899	3.3112	2.6274	2.6274	2.0427	2.0427
O4	3.5351	2.2406	1.2899		4.3564	3.8339	3.8339	2.4948	2.4948
H5	1.0849	2.1383	3.3112	4.3564		1.7611	1.7611	2.5025	2.5025
H6	1.0844	2.1523	2.6274	3.8339	1.7611		1.7606	3.0616	2.5040
H7	1.0844	2.1523	2.6274	3.8339	1.7611	1.7606		2.5040	3.0616
H8	2.1641	1.0837	2.0427	2.4948	2.5025	3.0616	2.5040		1.7626
H9	2.1641	1.0837	2.0427	2.4948	2.5025	2.5040	3.0616	1.7626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.410	C1	C2	H8	111.763
C1	C2	H9	111.763	C2	C1	H5	109.623
C2	C1	H6	110.767	C2	C1	H7	110.767
C2	O3	O4	111.351	O3	C2	H8	108.485
O3	C2	H9	108.485	H5	C1	H6	108.544
H5	C1	H7	108.544	H6	C1	H7	108.534
H8	C2	H9	108.825

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

using model chemistry: HF/6-31G(2df,p)

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	-0.438
2	C	0.035
3	O	-0.215
4	O	-0.121
5	H	0.147
6	H	0.155
7	H	0.155
8	H	0.141
9	H	0.141

	x	y	z	Total
	1.128	2.169	0.000	2.445
CHELPG
AIM
ESP

	x	y	z
x	5.102	0.708	0.000
y	0.708	4.313	0.000
z	0.000	0.000	3.796

<r²>	87.257
(<r²>)^1/2	9.341

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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