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	hartrees
Energy at 0K	-229.491275
Energy at 298.15K	-229.497341
HF Energy	-229.491275
Nuclear repulsion energy	124.723236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3151	9.81
2	A'	3078	3078	11.48
3	A'	3066	3066	6.66
4	A'	1515	1515	7.23
5	A'	1501	1501	2.06
6	A'	1433	1433	25.88
7	A'	1388	1388	3.97
8	A'	1297	1297	31.97
9	A'	1160	1160	10.24
10	A'	1062	1062	17.47
11	A'	886	886	2.07
12	A'	527	527	10.35
13	A'	319	319	1.86
14	A"	3154	3154	19.31
15	A"	3129	3129	2.50
16	A"	1492	1492	8.32
17	A"	1288	1288	0.56
18	A"	1163	1163	5.95
19	A"	798	798	1.38
20	A"	231	231	0.45
21	A"	108	108	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	1.494	0.896	0.000
C2	0.000	0.673	0.000
O3	-0.218	-0.756	0.000
O4	-1.481	-1.048	0.000
H5	1.708	1.966	0.000
H6	1.948	0.451	0.886
H7	1.948	0.451	-0.886
H8	-0.488	1.074	-0.890
H9	-0.488	1.074	0.890

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5108	2.3796	3.5546	1.0908	1.0905	1.0905	2.1803	2.1803
C2	1.5108		1.4461	2.2710	2.1423	2.1517	2.1517	1.0913	1.0913
O3	2.3796	1.4461		1.2968	3.3348	2.6336	2.6336	2.0530	2.0530
O4	3.5546	2.2710	1.2968		4.3884	3.8465	3.8465	2.5062	2.5062
H5	1.0908	2.1423	3.3348	4.3884		1.7710	1.7710	2.5324	2.5324
H6	1.0905	2.1517	2.6336	3.8465	1.7710		1.7721	3.0787	2.5147
H7	1.0905	2.1517	2.6336	3.8465	1.7710	1.7721		2.5147	3.0787
H8	2.1803	1.0913	2.0530	2.5062	2.5324	3.0787	2.5147		1.7801
H9	2.1803	1.0913	2.0530	2.5062	2.5324	2.5147	3.0787	1.7801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.156	C1	C2	H8	112.846
C1	C2	H9	112.846	C2	C1	H5	109.812
C2	C1	H6	110.579	C2	C1	H7	110.579
C2	O3	O4	111.663	O3	C2	H8	107.188
O3	C2	H9	107.188	H5	C1	H6	108.562
H5	C1	H7	108.562	H6	C1	H7	108.693
H8	C2	H9	109.283

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

using model chemistry: M06-2X/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	-0.413
2	C	-0.070
3	O	-0.144
4	O	-0.152
5	H	0.149
6	H	0.156
7	H	0.156
8	H	0.159
9	H	0.159

	x	y	z	Total
	1.624	2.492	0.000	2.975
CHELPG
AIM
ESP

	x	y	z
x	5.588	0.948	0.000
y	0.948	4.551	0.000
z	0.000	0.000	3.748

<r²>	88.468
(<r²>)^1/2	9.406

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

using model chemistry: M06-2X/6-311G**

States and conformations

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