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	hartrees
Energy at 0K	-229.561902
Energy at 298.15K	-229.567875
HF Energy	-229.561902
Nuclear repulsion energy	124.667283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3017	13.70
2	A'	3076	2951	14.12
3	A'	3068	2942	9.36
4	A'	1509	1447	6.79
5	A'	1497	1436	1.19
6	A'	1421	1363	20.98
7	A'	1384	1327	7.59
8	A'	1249	1198	19.78
9	A'	1150	1103	6.51
10	A'	1046	1004	18.03
11	A'	865	830	2.15
12	A'	513	492	9.95
13	A'	309	296	1.39
14	A"	3152	3024	25.56
15	A"	3123	2995	3.53
16	A"	1485	1424	7.10
17	A"	1284	1231	0.30
18	A"	1155	1108	4.56
19	A"	803	771	1.68
20	A"	223	214	0.33
21	A"	80	76	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	1.484	0.914	0.000
C2	0.000	0.668	0.000
O3	-0.211	-0.762	0.000
O4	-1.477	-1.060	0.000
H5	1.675	1.986	0.000
H6	1.953	0.484	0.884
H7	1.953	0.484	-0.884
H8	-0.491	1.068	-0.887
H9	-0.491	1.068	0.887

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5046	2.3839	3.5591	1.0896	1.0891	1.0891	2.1711	2.1711
C2	1.5046		1.4460	2.2736	2.1316	2.1518	2.1518	1.0899	1.0899
O3	2.3839	1.4460		1.3009	3.3336	2.6491	2.6491	2.0533	2.0533
O4	3.5591	2.2736	1.3009		4.3839	3.8643	3.8643	2.5076	2.5076
H5	1.0896	2.1316	3.3336	4.3839		1.7653	1.7653	2.5146	2.5146
H6	1.0891	2.1518	2.6491	3.8643	1.7653		1.7687	3.0745	2.5130
H7	1.0891	2.1518	2.6491	3.8643	1.7653	1.7687		2.5130	3.0745
H8	2.1711	1.0899	2.0533	2.5076	2.5146	3.0745	2.5130		1.7737
H9	2.1711	1.0899	2.0533	2.5076	2.5146	2.5130	3.0745	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.773	C1	C2	H8	112.634
C1	C2	H9	112.634	C2	C1	H5	109.469
C2	C1	H6	111.103	C2	C1	H7	111.103
C2	O3	O4	111.617	O3	C2	H8	107.299
O3	C2	H9	107.299	H5	C1	H6	108.244
H5	C1	H7	108.244	H6	C1	H7	108.588
H8	C2	H9	108.920

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

using model chemistry: mPW1PW91/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	-0.265
2	C	0.039
3	O	-0.047
4	O	-0.178
5	H	0.090
6	H	0.098
7	H	0.098
8	H	0.083
9	H	0.083

	x	y	z	Total
	1.631	2.376	0.000	2.882
CHELPG
AIM
ESP

	x	y	z
x	6.012	1.003	0.000
y	1.003	5.046	0.000
z	0.000	0.000	4.114

<r²>	88.491
(<r²>)^1/2	9.407

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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