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	hartrees
Energy at 0K	-229.559322
Energy at 298.15K	-229.565203
HF Energy	-229.559322
Nuclear repulsion energy	123.194548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3017	18.78
2	A'	3077	2962	13.70
3	A'	3058	2944	14.74
4	A'	1523	1466	5.69
5	A'	1511	1454	1.10
6	A'	1429	1376	14.74
7	A'	1377	1325	18.24
8	A'	1178	1134	13.51
9	A'	1132	1090	4.19
10	A'	1013	975	16.55
11	A'	832	801	3.86
12	A'	491	472	9.73
13	A'	296	284	1.56
14	A"	3151	3033	34.52
15	A"	3129	3011	0.29
16	A"	1505	1448	7.13
17	A"	1275	1227	0.19
18	A"	1145	1102	4.39
19	A"	796	766	0.93
20	A"	220	211	0.34
21	A"	73	71	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	1.502	0.923	0.000
C2	0.000	0.679	0.000
O3	-0.214	-0.759	0.000
O4	-1.495	-1.085	0.000
H5	1.697	1.999	0.000
H6	1.969	0.488	0.888
H7	1.969	0.488	-0.888
H8	-0.489	1.084	-0.891
H9	-0.489	1.084	0.891

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5218	2.4021	3.6076	1.0938	1.0937	1.0937	2.1872	2.1872
C2	1.5218		1.4531	2.3123	2.1499	2.1686	2.1686	1.0942	1.0942
O3	2.4021	1.4531		1.3226	3.3546	2.6658	2.6658	2.0651	2.0651
O4	3.6076	2.3123	1.3226		4.4384	3.9069	3.9069	2.5517	2.5517
H5	1.0938	2.1499	3.3546	4.4384		1.7739	1.7739	2.5314	2.5314
H6	1.0937	2.1686	2.6658	3.9069	1.7739		1.7767	3.0924	2.5290
H7	1.0937	2.1686	2.6658	3.9069	1.7739	1.7767		2.5290	3.0924
H8	2.1872	1.0942	2.0651	2.5517	2.5314	3.0924	2.5290		1.7824
H9	2.1872	1.0942	2.0651	2.5517	2.5314	2.5290	3.0924	1.7824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.670	C1	C2	H8	112.431
C1	C2	H9	112.431	C2	C1	H5	109.472
C2	C1	H6	110.958	C2	C1	H7	110.958
C2	O3	O4	112.737	O3	C2	H8	107.493
O3	C2	H9	107.493	H5	C1	H6	108.373
H5	C1	H7	108.373	H6	C1	H7	108.629
H8	C2	H9	109.076

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

using model chemistry: TPSSh/6-31+G**

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	-0.503
2	C	-0.154
3	O	-0.039
4	O	-0.183
5	H	0.170
6	H	0.179
7	H	0.179
8	H	0.175
9	H	0.175

	x	y	z	Total
	1.775	2.677	0.000	3.212
CHELPG
AIM
ESP

	x	y	z
x	6.275	1.079	0.000
y	1.079	5.245	0.000
z	0.000	0.000	4.179

<r²>	90.314
(<r²>)^1/2	9.503

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

using model chemistry: TPSSh/6-31+G**

States and conformations

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