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	hartrees
Energy at 0K	-229.450396
Energy at 298.15K	-229.456331
HF Energy	-229.450396
Nuclear repulsion energy	124.558141

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3051	10.82
2	A'	3084	2964	8.58
3	A'	3081	2961	15.89
4	A'	1482	1424	5.36
5	A'	1472	1415	0.27
6	A'	1405	1350	23.03
7	A'	1357	1305	7.88
8	A'	1248	1200	21.69
9	A'	1143	1098	6.19
10	A'	1058	1017	17.53
11	A'	862	829	2.20
12	A'	512	492	9.97
13	A'	302	291	1.50
14	A"	3177	3053	19.91
15	A"	3141	3019	8.48
16	A"	1455	1399	7.07
17	A"	1264	1215	0.32
18	A"	1137	1093	5.45
19	A"	797	766	2.06
20	A"	224	215	0.35
21	A"	72	69	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	1.484	0.913	0.000
C2	0.000	0.666	0.000
O3	-0.209	-0.764	0.000
O4	-1.477	-1.056	0.000
H5	1.680	1.992	0.000
H6	1.955	0.478	0.890
H7	1.955	0.478	-0.890
H8	-0.498	1.068	-0.892
H9	-0.498	1.068	0.892

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5040	2.3829	3.5559	1.0971	1.0971	1.0971	2.1790	2.1790
C2	1.5040		1.4452	2.2689	2.1402	2.1563	2.1563	1.0982	1.0982
O3	2.3829	1.4452		1.3013	3.3416	2.6494	2.6494	2.0580	2.0580
O4	3.5559	2.2689	1.3013		4.3886	3.8636	3.8636	2.5031	2.5031
H5	1.0971	2.1402	3.3416	4.3886		1.7781	1.7781	2.5287	2.5287
H6	1.0971	2.1563	2.6494	3.8636	1.7781		1.7798	3.0893	2.5233
H7	1.0971	2.1563	2.6494	3.8636	1.7781	1.7798		2.5233	3.0893
H8	2.1790	1.0982	2.0580	2.5031	2.5287	3.0893	2.5233		1.7847
H9	2.1790	1.0982	2.0580	2.5031	2.5287	2.5233	3.0893	1.7847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.780	C1	C2	H8	112.798
C1	C2	H9	112.798	C2	C1	H5	109.745
C2	C1	H6	111.030	C2	C1	H7	111.030
C2	O3	O4	111.292	O3	C2	H8	107.235
O3	C2	H9	107.235	H5	C1	H6	108.264
H5	C1	H7	108.264	H6	C1	H7	108.418
H8	C2	H9	108.697

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

using model chemistry: B1B95/cc-pVDZ

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	-0.086
2	C	0.102
3	O	-0.123
4	O	-0.151
5	H	0.048
6	H	0.054
7	H	0.054
8	H	0.051
9	H	0.051

	x	y	z	Total
	1.576	2.339	0.000	2.821
CHELPG
AIM
ESP

	x	y	z
x	5.477	0.946	0.000
y	0.946	4.488	0.000
z	0.000	0.000	3.697

<r²>	88.352
(<r²>)^1/2	9.400

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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