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	hartrees
Energy at 0K	-229.510385
Energy at 298.15K	-229.516331
HF Energy	-229.510385
Nuclear repulsion energy	124.179703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3016	15.72
2	A'	3064	2951	14.56
3	A'	3053	2940	10.73
4	A'	1502	1447	7.45
5	A'	1490	1435	1.11
6	A'	1415	1363	24.12
7	A'	1375	1324	6.49
8	A'	1225	1180	16.25
9	A'	1140	1098	5.39
10	A'	1032	994	16.97
11	A'	853	821	2.25
12	A'	510	491	10.21
13	A'	306	295	1.69
14	A"	3140	3024	30.08
15	A"	3113	2998	3.51
16	A"	1478	1423	8.28
17	A"	1277	1229	0.34
18	A"	1147	1105	5.47
19	A"	801	772	1.83
20	A"	221	213	0.35
21	A"	78	75	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	1.489	0.916	0.000
C2	0.000	0.675	0.000
O3	-0.211	-0.764	0.000
O4	-1.482	-1.066	0.000
H5	1.687	1.991	0.000
H6	1.957	0.482	0.887
H7	1.957	0.482	-0.887
H8	-0.494	1.073	-0.890
H9	-0.494	1.073	0.890

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5087	2.3909	3.5721	1.0929	1.0922	1.0922	2.1794	2.1794
C2	1.5087		1.4546	2.2866	2.1400	2.1568	2.1568	1.0929	1.0929
O3	2.3909	1.4546		1.3062	3.3462	2.6534	2.6534	2.0607	2.0607
O4	3.5721	2.2866	1.3062		4.4037	3.8742	3.8742	2.5188	2.5188
H5	1.0929	2.1400	3.3462	4.4037		1.7705	1.7705	2.5286	2.5286
H6	1.0922	2.1568	2.6534	3.8742	1.7705		1.7736	3.0839	2.5207
H7	1.0922	2.1568	2.6534	3.8742	1.7705	1.7736		2.5207	3.0839
H8	2.1794	1.0929	2.0607	2.5188	2.5286	3.0839	2.5207		1.7800
H9	2.1794	1.0929	2.0607	2.5188	2.5286	2.5207	3.0839	1.7800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.557	C1	C2	H8	112.826
C1	C2	H9	112.826	C2	C1	H5	109.647
C2	C1	H6	111.025	C2	C1	H7	111.025
C2	O3	O4	111.722	O3	C2	H8	107.128
O3	C2	H9	107.128	H5	C1	H6	108.245
H5	C1	H7	108.245	H6	C1	H7	108.566
H8	C2	H9	109.049

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

using model chemistry: B3PW91/6-311G**

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	-0.365
2	C	-0.041
3	O	-0.136
4	O	-0.159
5	H	0.134
6	H	0.140
7	H	0.140
8	H	0.143
9	H	0.143

	x	y	z	Total
	1.625	2.475	0.000	2.961
CHELPG
AIM
ESP

	x	y	z
x	5.674	0.991	0.000
y	0.991	4.702	0.000
z	0.000	0.000	3.819

<r²>	89.063
(<r²>)^1/2	9.437

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

using model chemistry: B3PW91/6-311G**

States and conformations

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