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	hartrees
Energy at 0K	-229.521716
Energy at 298.15K	-229.527744
HF Energy	-229.521716
Nuclear repulsion energy	124.460224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3010	17.20
2	A'	3079	2945	14.69
3	A'	3065	2932	12.16
4	A'	1519	1453	7.22
5	A'	1509	1444	1.34
6	A'	1438	1375	24.60
7	A'	1394	1333	5.62
8	A'	1279	1223	22.30
9	A'	1156	1106	7.91
10	A'	1047	1002	17.78
11	A'	878	840	2.79
12	A'	522	499	10.54
13	A'	317	303	1.80
14	A"	3155	3018	33.06
15	A"	3130	2994	3.23
16	A"	1487	1422	8.19
17	A"	1293	1237	0.42
18	A"	1165	1114	5.79
19	A"	820	785	1.45
20	A"	230	220	0.34
21	A"	89	85	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	1.496	0.907	0.000
C2	0.000	0.669	0.000
O3	-0.218	-0.755	0.000
O4	-1.484	-1.061	0.000
H5	1.697	1.980	0.000
H6	1.957	0.468	0.887
H7	1.957	0.468	-0.887
H8	-0.484	1.079	-0.890
H9	-0.484	1.079	0.890

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5143	2.3867	3.5711	1.0918	1.0917	1.0917	2.1767	2.1767
C2	1.5143		1.4403	2.2798	2.1441	2.1583	2.1583	1.0925	1.0925
O3	2.3867	1.4403		1.3029	3.3383	2.6486	2.6486	2.0556	2.0556
O4	3.5711	2.2798	1.3029		4.4010	3.8694	3.8694	2.5250	2.5250
H5	1.0918	2.1441	3.3383	4.4010		1.7715	1.7715	2.5212	2.5212
H6	1.0917	2.1583	2.6486	3.8694	1.7715		1.7736	3.0801	2.5163
H7	1.0917	2.1583	2.6486	3.8694	1.7715	1.7736		2.5163	3.0801
H8	2.1767	1.0925	2.0556	2.5250	2.5212	3.0801	2.5163		1.7792
H9	2.1767	1.0925	2.0556	2.5250	2.5212	2.5163	3.0801	1.7792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.733	C1	C2	H8	112.225
C1	C2	H9	112.225	C2	C1	H5	109.651
C2	C1	H6	110.788	C2	C1	H7	110.788
C2	O3	O4	112.323	O3	C2	H8	107.710
O3	C2	H9	107.710	H5	C1	H6	108.450
H5	C1	H7	108.450	H6	C1	H7	108.648
H8	C2	H9	109.030

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

using model chemistry: wB97X-D/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	-0.356
2	C	-0.038
3	O	-0.132
4	O	-0.158
5	H	0.131
6	H	0.137
7	H	0.137
8	H	0.140
9	H	0.140

	x	y	z	Total
	1.622	2.481	0.000	2.965
CHELPG
AIM
ESP

	x	y	z
x	5.605	0.939	0.000
y	0.939	4.620	0.000
z	0.000	0.000	3.819

<r²>	88.738
(<r²>)^1/2	9.420

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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