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	hartrees
Energy at 0K	-229.637341
Energy at 298.15K	-229.643272
HF Energy	-229.637341
Nuclear repulsion energy	123.844521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	2997	16.11
2	A'	3060	2945	12.78
3	A'	3046	2933	10.28
4	A'	1508	1452	6.42
5	A'	1496	1440	1.22
6	A'	1421	1367	14.65
7	A'	1382	1330	14.14
8	A'	1197	1152	14.98
9	A'	1134	1091	4.56
10	A'	1016	978	17.43
11	A'	841	810	3.90
12	A'	503	484	10.33
13	A'	308	296	1.45
14	A"	3126	3009	30.23
15	A"	3102	2986	0.56
16	A"	1486	1431	6.66
17	A"	1278	1230	0.29
18	A"	1150	1107	4.21
19	A"	805	775	1.19
20	A"	222	214	0.33
21	A"	78	75	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	1.496	0.924	0.000
C2	0.000	0.674	0.000
O3	-0.215	-0.757	0.000
O4	-1.487	-1.084	0.000
H5	1.688	1.996	0.000
H6	1.963	0.492	0.885
H7	1.963	0.492	-0.885
H8	-0.487	1.081	-0.887
H9	-0.487	1.081	0.887

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5163	2.3982	3.5950	1.0898	1.0897	1.0897	2.1772	2.1772
C2	1.5163		1.4468	2.3021	2.1446	2.1607	2.1607	1.0903	1.0903
O3	2.3982	1.4468		1.3128	3.3471	2.6621	2.6621	2.0583	2.0583
O4	3.5950	2.3021	1.3128		4.4235	3.8943	3.8943	2.5440	2.5440
H5	1.0898	2.1446	3.3471	4.4235		1.7666	1.7666	2.5209	2.5209
H6	1.0897	2.1607	2.6621	3.8943	1.7666		1.7692	3.0797	2.5193
H7	1.0897	2.1607	2.6621	3.8943	1.7666	1.7692		2.5193	3.0797
H8	2.1772	1.0903	2.0583	2.5440	2.5209	3.0797	2.5193		1.7736
H9	2.1772	1.0903	2.0583	2.5440	2.5209	2.5193	3.0797	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.042	C1	C2	H8	112.255
C1	C2	H9	112.255	C2	C1	H5	109.667
C2	C1	H6	110.963	C2	C1	H7	110.963
C2	O3	O4	112.981	O3	C2	H8	107.614
O3	C2	H9	107.614	H5	C1	H6	108.308
H5	C1	H7	108.308	H6	C1	H7	108.550
H8	C2	H9	108.849

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.237
2	C	-0.013
3	O	-0.040
4	O	-0.198
5	H	0.084
6	H	0.094
7	H	0.094
8	H	0.108
9	H	0.108

	x	y	z	Total
	1.714	2.503	0.000	3.033
CHELPG
AIM
ESP

	x	y	z
x	6.257	1.068	0.000
y	1.068	5.314	0.000
z	0.000	0.000	4.298

<r²>	89.738
(<r²>)^1/2	9.473

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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