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	hartrees
Energy at 0K	-226.489466
Energy at 298.15K	-226.495138
HF Energy	-226.489466
Nuclear repulsion energy	120.890334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3528	3115	0.05
2	A'	3357	2964	0.09
3	A'	3333	2943	1.33
4	A'	1684	1487	4.45
5	A'	1646	1453	1.03
6	A'	1570	1386	2.66
7	A'	1465	1293	12.13
8	A'	1337	1181	21.15
9	A'	1225	1082	2.54
10	A'	1119	988	1.47
11	A'	944	833	2.89
12	A'	493	435	2.69
13	A'	291	257	0.34
14	A"	3534	3120	0.04
15	A"	3448	3045	2.36
16	A"	1672	1476	4.19
17	A"	1357	1198	0.10
18	A"	1180	1042	5.61
19	A"	854	754	2.27
20	A"	197	174	0.21
21	A"	54	48	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.514	0.958	0.000
C2	0.000	0.683	0.000
O3	-0.192	-0.813	0.000
O4	-1.530	-1.081	0.000
H5	1.695	2.041	0.000
H6	1.983	0.524	0.891
H7	1.983	0.524	-0.891
H8	-0.486	1.109	-0.899
H9	-0.486	1.109	0.899

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5391	2.4588	3.6646	1.0973	1.0969	1.0969	2.1976	2.1976
C2	1.5391		1.5073	2.3352	2.1718	2.1799	2.1799	1.1069	1.1069
O3	2.4588	1.5073		1.3654	3.4204	2.7035	2.7035	2.1417	2.1417
O4	3.6646	2.3352	1.3654		4.4886	3.9640	3.9640	2.5879	2.5879
H5	1.0973	2.1718	3.4204	4.4886		1.7828	1.7828	2.5357	2.5357
H6	1.0969	2.1799	2.7035	3.9640	1.7828		1.7829	3.1049	2.5370
H7	1.0969	2.1799	2.7035	3.9640	1.7828	1.7829		2.5370	3.1049
H8	2.1976	1.1069	2.1417	2.5879	2.5357	3.1049	2.5370		1.7974
H9	2.1976	1.1069	2.1417	2.5879	2.5357	2.5370	3.1049	1.7974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.623	C1	C2	H8	111.256
C1	C2	H9	111.256	C2	C1	H5	109.793
C2	C1	H6	110.453	C2	C1	H7	110.453
C2	O3	O4	108.657	O3	C2	H8	109.052
O3	C2	H9	109.052	H5	C1	H6	108.687
H5	C1	H7	108.687	H6	C1	H7	108.723
H8	C2	H9	108.556

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

using model chemistry: B1B95/STO-3G

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	-0.234
2	C	-0.055
3	O	-0.076
4	O	-0.081
5	H	0.088
6	H	0.090
7	H	0.090
8	H	0.088
9	H	0.088

	x	y	z	Total
	0.885	1.731	0.000	1.944
CHELPG
AIM
ESP

	x	y	z
x	2.979	0.787	0.000
y	0.787	2.497	0.000
z	0.000	0.000	1.785

<r²>	91.213
(<r²>)^1/2	9.551

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

using model chemistry: B1B95/STO-3G

States and conformations

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