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	hartrees
Energy at 0K	-228.356318
Energy at 298.15K	-228.362168
HF Energy	-228.356318
Nuclear repulsion energy	124.567861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	3041	5.19
2	A'	3009	2953	6.46
3	A'	2996	2940	9.04
4	A'	1464	1437	9.80
5	A'	1444	1417	1.91
6	A'	1380	1354	31.78
7	A'	1324	1299	4.47
8	A'	1238	1215	6.32
9	A'	1128	1107	3.52
10	A'	1039	1019	10.63
11	A'	836	821	0.20
12	A'	511	501	10.50
13	A'	298	292	1.39
14	A"	3098	3040	9.74
15	A"	3047	2990	7.72
16	A"	1444	1417	10.96
17	A"	1229	1206	0.01
18	A"	1108	1087	5.13
19	A"	773	758	3.89
20	A"	212	209	0.23
21	A"	71	70	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	1.476	0.913	0.000
C2	0.000	0.666	0.000
O3	-0.202	-0.761	0.000
O4	-1.474	-1.059	0.000
H5	1.678	1.997	0.000
H6	1.951	0.476	0.894
H7	1.951	0.476	-0.894
H8	-0.511	1.065	-0.896
H9	-0.511	1.065	0.896

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.4963	2.3700	3.5484	1.1021	1.1024	1.1024	2.1843	2.1843
C2	1.4963		1.4414	2.2692	2.1412	2.1540	2.1540	1.1052	1.1052
O3	2.3700	1.4414		1.3068	3.3372	2.6388	2.6388	2.0565	2.0565
O4	3.5484	2.2692	1.3068		4.3898	3.8582	3.8582	2.4977	2.4977
H5	1.1021	2.1412	3.3372	4.3898		1.7846	1.7846	2.5417	2.5417
H6	1.1024	2.1540	2.6388	3.8582	1.7846		1.7877	3.0994	2.5307
H7	1.1024	2.1540	2.6388	3.8582	1.7846	1.7877		2.5307	3.0994
H8	2.1843	1.1052	2.0565	2.4977	2.5417	3.0994	2.5307		1.7910
H9	2.1843	1.1052	2.0565	2.4977	2.5417	2.5307	3.0994	1.7910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.549	C1	C2	H8	113.352
C1	C2	H9	113.352	C2	C1	H5	110.055
C2	C1	H6	111.066	C2	C1	H7	111.066
C2	O3	O4	111.226	O3	C2	H8	106.978
O3	C2	H9	106.978	H5	C1	H6	108.096
H5	C1	H7	108.096	H6	C1	H7	108.357
H8	C2	H9	108.251

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

using model chemistry: LSDA/6-31G*

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	-0.572
2	C	-0.125
3	O	-0.114
4	O	-0.193
5	H	0.198
6	H	0.204
7	H	0.204
8	H	0.199
9	H	0.199

	x	y	z	Total
	1.759	2.448	0.000	3.014
CHELPG
AIM
ESP

	x	y	z
x	5.373	0.962	0.000
y	0.962	4.612	0.000
z	0.000	0.000	3.768

<r²>	88.182
(<r²>)^1/2	9.391

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

using model chemistry: LSDA/6-31G*

States and conformations

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