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	hartrees
Energy at 0K	-229.361758
Energy at 298.15K	-229.367567
HF Energy	-229.361758
Nuclear repulsion energy	123.066854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3056	3035	12.23
2	A'	2985	2964	17.76
3	A'	2983	2962	4.81
4	A'	1452	1442	6.63
5	A'	1435	1425	1.21
6	A'	1360	1351	16.63
7	A'	1319	1310	12.14
8	A'	1142	1134	8.83
9	A'	1095	1087	0.84
10	A'	982	976	11.78
11	A'	792	787	0.70
12	A'	485	482	9.22
13	A'	292	290	1.35
14	A"	3063	3042	23.06
15	A"	3030	3009	4.65
16	A"	1433	1423	7.27
17	A"	1226	1217	0.15
18	A"	1096	1088	4.20
19	A"	771	766	2.10
20	A"	205	203	0.26
21	A"	73	73	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	1.490	0.937	0.000
C2	0.000	0.682	0.000
O3	-0.202	-0.776	0.000
O4	-1.491	-1.087	0.000
H5	1.677	2.020	0.000
H6	1.966	0.509	0.892
H7	1.966	0.509	-0.892
H8	-0.504	1.073	-0.895
H9	-0.504	1.073	0.895

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5120	2.4081	3.6033	1.0983	1.0977	1.0977	2.1904	2.1904
C2	1.5120		1.4722	2.3135	2.1445	2.1658	2.1658	1.0988	1.0988
O3	2.4081	1.4722		1.3256	3.3681	2.6733	2.6733	2.0758	2.0758
O4	3.6033	2.3135	1.3256		4.4364	3.9103	3.9103	2.5371	2.5371
H5	1.0983	2.1445	3.3681	4.4364		1.7781	1.7781	2.5405	2.5405
H6	1.0977	2.1658	2.6733	3.9103	1.7781		1.7834	3.1004	2.5339
H7	1.0977	2.1658	2.6733	3.9103	1.7781	1.7834		2.5339	3.1004
H8	2.1904	1.0988	2.0758	2.5371	2.5405	3.1004	2.5339		1.7898
H9	2.1904	1.0988	2.0758	2.5371	2.5405	2.5339	3.1004	1.7898

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.594	C1	C2	H8	113.114
C1	C2	H9	113.114	C2	C1	H5	109.466
C2	C1	H6	111.187	C2	C1	H7	111.187
C2	O3	O4	111.457	O3	C2	H8	106.780
O3	C2	H9	106.780	H5	C1	H6	108.129
H5	C1	H7	108.129	H6	C1	H7	108.644
H8	C2	H9	109.058

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.300
2	C	0.012
3	O	-0.027
4	O	-0.189
5	H	0.103
6	H	0.109
7	H	0.109
8	H	0.092
9	H	0.092

	x	y	z	Total
	1.728	2.393	0.000	2.951
CHELPG
AIM
ESP

	x	y	z
x	6.310	1.114	0.000
y	1.114	5.425	0.000
z	0.000	0.000	4.303

<r²>	90.473
(<r²>)^1/2	9.512

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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