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	hartrees
Energy at 0K	-229.355471
Energy at 298.15K	-229.361411
HF Energy	-229.355471
Nuclear repulsion energy	122.408817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3178	11.17
2	A'	3109	3109	8.72
3	A'	3092	3092	7.58
4	A'	1551	1551	9.61
5	A'	1542	1542	4.31
6	A'	1473	1473	20.45
7	A'	1411	1411	13.37
8	A'	1172	1172	7.54
9	A'	1138	1138	44.34
10	A'	1066	1066	12.82
11	A'	865	865	3.25
12	A'	506	506	9.76
13	A'	312	312	1.52
14	A"	3189	3189	22.19
15	A"	3165	3165	1.99
16	A"	1534	1534	9.92
17	A"	1300	1300	0.00
18	A"	1182	1182	7.23
19	A"	828	828	2.37
20	A"	218	218	0.65
21	A"	69	69	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.494	0.931	0.000
C2	0.000	0.695	0.000
O3	-0.189	-0.768	0.000
O4	-1.508	-1.095	0.000
H5	1.702	2.004	0.000
H6	1.953	0.489	0.886
H7	1.953	0.489	-0.886
H8	-0.495	1.085	-0.892
H9	-0.495	1.085	0.892

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5127	2.3924	3.6226	1.0927	1.0919	1.0919	2.1850	2.1850
C2	1.5127		1.4755	2.3410	2.1470	2.1547	2.1547	1.0919	1.0919
O3	2.3924	1.4755		1.3590	3.3561	2.6376	2.6376	2.0796	2.0796
O4	3.6226	2.3410	1.3590		4.4622	3.9087	3.9087	2.5648	2.5648
H5	1.0927	2.1470	3.3561	4.4622		1.7734	1.7734	2.5423	2.5423
H6	1.0919	2.1547	2.6376	3.9087	1.7734		1.7727	3.0837	2.5196
H7	1.0919	2.1547	2.6376	3.9087	1.7734	1.7727		2.5196	3.0837
H8	2.1850	1.0919	2.0796	2.5648	2.5423	3.0837	2.5196		1.7832
H9	2.1850	1.0919	2.0796	2.5648	2.5423	2.5196	3.0837	1.7832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	106.371	C1	C2	H8	113.057
C1	C2	H9	113.057	C2	C1	H5	109.943
C2	C1	H6	110.601	C2	C1	H7	110.601
C2	O3	O4	111.296	O3	C2	H8	107.248
O3	C2	H9	107.248	H5	C1	H6	108.546
H5	C1	H7	108.546	H6	C1	H7	108.543
H8	C2	H9	109.483

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

using model chemistry: M06-2X/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	-0.465
2	C	-0.057
3	O	-0.273
4	O	-0.121
5	H	0.169
6	H	0.182
7	H	0.182
8	H	0.191
9	H	0.191

	x	y	z	Total
	1.490	2.883	0.000	3.245
CHELPG
AIM
ESP

	x	y	z
x	5.334	1.086	0.000
y	1.086	4.277	0.000
z	0.000	0.000	3.432

<r²>	90.832
(<r²>)^1/2	9.531

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

using model chemistry: M06-2X/6-31G

States and conformations

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