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	hartrees
Energy at 0K	-229.525145
Energy at 298.15K	-229.530970
HF Energy	-229.525145
Nuclear repulsion energy	120.787199

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3028	28.58
2	A'	3089	2970	17.04
3	A'	3059	2941	15.52
4	A'	1527	1468	13.61
5	A'	1515	1457	4.84
6	A'	1444	1388	23.73
7	A'	1386	1332	12.21
8	A'	1141	1096	7.37
9	A'	1089	1046	19.00
10	A'	1029	990	18.44
11	A'	810	778	3.68
12	A'	474	456	10.11
13	A'	291	280	1.31
14	A"	3174	3051	53.07
15	A"	3149	3026	0.03
16	A"	1506	1448	12.02
17	A"	1275	1226	0.09
18	A"	1147	1103	6.18
19	A"	820	788	4.49
20	A"	208	200	0.52
21	A"	71	69	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.502	0.964	0.000
C2	0.000	0.704	0.000
O3	-0.182	-0.787	0.000
O4	-1.524	-1.126	0.000
H5	1.685	2.046	0.000
H6	1.976	0.535	0.889
H7	1.976	0.535	-0.889
H8	-0.500	1.088	-0.895
H9	-0.500	1.088	0.895

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5248	2.4303	3.6783	1.0972	1.0955	1.0955	2.1974	2.1974
C2	1.5248		1.5025	2.3819	2.1539	2.1737	2.1737	1.0952	1.0952
O3	2.4303	1.5025		1.3838	3.3933	2.6828	2.6828	2.1024	2.1024
O4	3.6783	2.3819	1.3838		4.5123	3.9750	3.9750	2.5989	2.5989
H5	1.0972	2.1539	3.3933	4.5123		1.7779	1.7779	2.5483	2.5483
H6	1.0955	2.1737	2.6828	3.9750	1.7779		1.7789	3.1024	2.5376
H7	1.0955	2.1737	2.6828	3.9750	1.7779	1.7789		2.5376	3.1024
H8	2.1974	1.0952	2.1024	2.5989	2.5483	3.1024	2.5376		1.7906
H9	2.1974	1.0952	2.1024	2.5989	2.5483	2.5376	3.1024	1.7906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	106.792	C1	C2	H8	112.980
C1	C2	H9	112.980	C2	C1	H5	109.381
C2	C1	H6	111.048	C2	C1	H7	111.048
C2	O3	O4	111.162	O3	C2	H8	107.014
O3	C2	H9	107.014	H5	C1	H6	108.355
H5	C1	H7	108.355	H6	C1	H7	108.573
H8	C2	H9	109.668

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

using model chemistry: B3LYP/LANL2DZ

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	-0.615
2	C	-0.202
3	O	-0.129
4	O	-0.147
5	H	0.204
6	H	0.224
7	H	0.224
8	H	0.221
9	H	0.221

	x	y	z	Total
	1.643	3.036	0.000	3.452
CHELPG
AIM
ESP

	x	y	z
x	5.522	1.226	0.000
y	1.226	4.450	0.000
z	0.000	0.000	3.364

<r²>	92.937
(<r²>)^1/2	9.640

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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