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	hartrees
Energy at 0K	-229.476381
Energy at 298.15K	-229.482154
HF Energy	-229.476381
Nuclear repulsion energy	121.860464

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3055	3032	17.74
2	A'	2991	2968	15.70
3	A'	2986	2963	10.28
4	A'	1482	1471	3.80
5	A'	1463	1452	0.46
6	A'	1387	1376	9.32
7	A'	1332	1322	21.70
8	A'	1118	1109	8.93
9	A'	1081	1072	0.50
10	A'	968	960	11.20
11	A'	779	773	2.03
12	A'	476	472	9.32
13	A'	290	288	1.20
14	A"	3067	3043	33.55
15	A"	3039	3016	5.57
16	A"	1462	1451	5.24
17	A"	1234	1224	0.02
18	A"	1107	1098	3.88
19	A"	782	776	1.58
20	A"	211	210	0.30
21	A"	67	66	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	1.504	0.947	0.000
C2	0.000	0.690	0.000
O3	-0.198	-0.785	0.000
O4	-1.510	-1.096	0.000
H5	1.692	2.032	0.000
H6	1.979	0.516	0.893
H7	1.979	0.516	-0.893
H8	-0.505	1.081	-0.897
H9	-0.505	1.081	0.897

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5254	2.4283	3.6405	1.1011	1.1003	1.1003	2.2038	2.2038
C2	1.5254		1.4885	2.3383	2.1594	2.1786	2.1786	1.1009	1.1009
O3	2.4283	1.4885		1.3481	3.3924	2.6892	2.6892	2.0929	2.0929
O4	3.6405	2.3383	1.3481		4.4757	3.9458	3.9458	2.5593	2.5593
H5	1.1011	2.1594	3.3924	4.4757		1.7834	1.7834	2.5564	2.5564
H6	1.1003	2.1786	2.6892	3.9458	1.7834		1.7868	3.1139	2.5479
H7	1.1003	2.1786	2.6892	3.9458	1.7834	1.7868		2.5479	3.1139
H8	2.2038	1.1009	2.0929	2.5593	2.5564	3.1139	2.5479		1.7936
H9	2.2038	1.1009	2.0929	2.5593	2.5564	2.5479	3.1139	1.7936

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.349	C1	C2	H8	113.104
C1	C2	H9	113.104	C2	C1	H5	109.539
C2	C1	H6	111.109	C2	C1	H7	111.109
C2	O3	O4	110.948	O3	C2	H8	106.902
O3	C2	H9	106.902	H5	C1	H6	108.209
H5	C1	H7	108.209	H6	C1	H7	108.574
H8	C2	H9	109.092

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

using model chemistry: BLYP/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	-0.313
2	C	0.066
3	O	-0.155
4	O	-0.180
5	H	0.111
6	H	0.120
7	H	0.120
8	H	0.116
9	H	0.116

	x	y	z	Total
	1.666	2.436	0.000	2.951
CHELPG
AIM
ESP

	x	y	z
x	5.585	1.095	0.000
y	1.095	4.760	0.000
z	0.000	0.000	3.769

<r²>	91.605
(<r²>)^1/2	9.571

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

using model chemistry: BLYP/6-31G**

States and conformations

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