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	hartrees
Energy at 0K	-229.450660
Energy at 298.15K	-229.456612
HF Energy	-229.450660
Nuclear repulsion energy	124.410156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3034	12.97
2	A'	3098	2964	13.29
3	A'	3086	2952	11.37
4	A'	1510	1445	7.89
5	A'	1500	1435	1.24
6	A'	1426	1364	24.83
7	A'	1379	1319	8.60
8	A'	1260	1205	18.13
9	A'	1147	1098	7.08
10	A'	1048	1003	18.72
11	A'	863	826	2.38
12	A'	510	488	10.03
13	A'	306	293	1.61
14	A"	3180	3042	23.67
15	A"	3154	3017	2.98
16	A"	1489	1425	8.73
17	A"	1279	1224	0.29
18	A"	1151	1101	4.98
19	A"	801	766	1.34
20	A"	227	217	0.33
21	A"	77	74	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	1.487	0.911	0.000
C2	0.000	0.672	0.000
O3	-0.210	-0.762	0.000
O4	-1.482	-1.061	0.000
H5	1.683	1.985	0.000
H6	1.955	0.479	0.886
H7	1.955	0.479	-0.886
H8	-0.493	1.069	-0.889
H9	-0.493	1.069	0.889

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5065	2.3836	3.5641	1.0913	1.0908	1.0908	2.1766	2.1766
C2	1.5065		1.4498	2.2799	2.1343	2.1546	2.1546	1.0913	1.0913
O3	2.3836	1.4498		1.3062	3.3361	2.6478	2.6478	2.0549	2.0549
O4	3.5641	2.2799	1.3062		4.3920	3.8682	3.8682	2.5103	2.5103
H5	1.0913	2.1343	3.3361	4.3920		1.7679	1.7679	2.5230	2.5230
H6	1.0908	2.1546	2.6478	3.8682	1.7679		1.7720	3.0804	2.5173
H7	1.0908	2.1546	2.6478	3.8682	1.7679	1.7720		2.5173	3.0804
H8	2.1766	1.0913	2.0549	2.5103	2.5230	3.0804	2.5173		1.7788
H9	2.1766	1.0913	2.0549	2.5103	2.5230	2.5173	3.0804	1.7788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.447	C1	C2	H8	112.853
C1	C2	H9	112.853	C2	C1	H5	109.449
C2	C1	H6	111.099	C2	C1	H7	111.099
C2	O3	O4	111.529	O3	C2	H8	107.087
O3	C2	H9	107.087	H5	C1	H6	108.232
H5	C1	H7	108.232	H6	C1	H7	108.640
H8	C2	H9	109.176

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

using model chemistry: B1B95/6-31+G**

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	-0.513
2	C	-0.137
3	O	-0.042
4	O	-0.194
5	H	0.173
6	H	0.181
7	H	0.181
8	H	0.175
9	H	0.175

	x	y	z	Total
	1.773	2.645	0.000	3.185
CHELPG
AIM
ESP

	x	y	z
x	6.079	0.997	0.000
y	0.997	5.066	0.000
z	0.000	0.000	4.126

<r²>	88.925
(<r²>)^1/2	9.430

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

using model chemistry: B1B95/6-31+G**

States and conformations

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