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	hartrees
Energy at 0K	-228.305251
Energy at 298.15K	-228.311477
HF Energy	-228.305251
Nuclear repulsion energy	125.537945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	2949	41.26
2	A'	3204	2911	22.46
3	A'	3177	2887	20.11
4	A'	1647	1496	4.53
5	A'	1618	1470	2.15
6	A'	1560	1418	25.66
7	A'	1514	1376	3.55
8	A'	1298	1179	89.19
9	A'	1256	1141	22.03
10	A'	1122	1019	19.25
11	A'	958	871	6.87
12	A'	552	502	7.89
13	A'	337	306	1.25
14	A"	3265	2966	71.83
15	A"	3239	2943	0.01
16	A"	1599	1453	5.46
17	A"	1402	1273	1.34
18	A"	1278	1161	6.27
19	A"	875	795	0.20
20	A"	257	234	0.74
21	A"	105	95	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.497	0.877	0.000
C2	0.000	0.660	0.000
O3	-0.224	-0.746	0.000
O4	-1.483	-1.028	0.000
H5	1.711	1.941	0.000
H6	1.950	0.434	0.880
H7	1.950	0.434	-0.880
H8	-0.468	1.080	-0.882
H9	-0.468	1.080	0.882

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5127	2.3657	3.5368	1.0851	1.0843	1.0843	2.1637	2.1637
C2	1.5127		1.4235	2.2465	2.1379	2.1509	2.1509	1.0834	1.0834
O3	2.3657	1.4235		1.2902	3.3114	2.6252	2.6252	2.0424	2.0424
O4	3.5368	2.2465	1.2902		4.3609	3.8333	3.8333	2.4998	2.4998
H5	1.0851	2.1379	3.3114	4.3609		1.7611	1.7611	2.5043	2.5043
H6	1.0843	2.1509	2.6252	3.8333	1.7611		1.7602	3.0608	2.5027
H7	1.0843	2.1509	2.6252	3.8333	1.7611	1.7602		2.5027	3.0608
H8	2.1637	1.0834	2.0424	2.4998	2.5043	3.0608	2.5027		1.7639
H9	2.1637	1.0834	2.0424	2.4998	2.5043	2.5027	3.0608	1.7639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.318	C1	C2	H8	111.849
C1	C2	H9	111.849	C2	C1	H5	109.670
C2	C1	H6	110.752	C2	C1	H7	110.752
C2	O3	O4	111.663	O3	C2	H8	108.354
O3	C2	H9	108.354	H5	C1	H6	108.543
H5	C1	H7	108.543	H6	C1	H7	108.519
H8	C2	H9	108.988

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

using model chemistry: HF/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	-0.273
2	C	0.097
3	O	-0.257
4	O	-0.075
5	H	0.098
6	H	0.108
7	H	0.108
8	H	0.098
9	H	0.098

	x	y	z	Total
	1.094	2.295	0.000	2.542
CHELPG
AIM
ESP

	x	y	z
x	5.117	0.724	0.000
y	0.724	4.219	0.000
z	0.000	0.000	3.672

<r²>	87.491
(<r²>)^1/2	9.354

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

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

States and conformations

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