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	hartrees
Energy at 0K	-228.217195
Energy at 298.15K	-228.222925
HF Energy	-228.217195
Nuclear repulsion energy	119.113108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3053	3036	17.51
2	A'	3010	2993	9.87
3	A'	2992	2975	9.23
4	A'	1534	1525	6.70
5	A'	1513	1504	1.65
6	A'	1425	1417	9.96
7	A'	1316	1308	20.70
8	A'	1106	1100	6.24
9	A'	1040	1034	6.25
10	A'	957	952	13.28
11	A'	764	760	1.85
12	A'	443	441	9.16
13	A'	271	269	0.70
14	A"	3076	3059	37.32
15	A"	3049	3032	0.06
16	A"	1517	1508	7.49
17	A"	1258	1251	0.55
18	A"	1094	1088	3.35
19	A"	814	810	2.91
20	A"	203	202	0.33
21	A"	72	71	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	1.510	0.979	0.000
C2	0.000	0.704	0.000
O3	-0.152	-0.820	0.000
O4	-1.560	-1.106	0.000
H5	1.692	2.066	0.000
H6	1.978	0.541	0.895
H7	1.978	0.541	-0.895
H8	-0.504	1.081	-0.901
H9	-0.504	1.081	0.901

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5349	2.4494	3.7112	1.1023	1.1008	1.1008	2.2090	2.2090
C2	1.5349		1.5318	2.3895	2.1721	2.1775	2.1775	1.0991	1.0991
O3	2.4494	1.5318		1.4369	3.4251	2.6823	2.6823	2.1329	2.1329
O4	3.7112	2.3895	1.4369		4.5429	4.0047	4.0047	2.5898	2.5898
H5	1.1023	2.1721	3.4251	4.5429		1.7910	1.7910	2.5703	2.5703
H6	1.1008	2.1775	2.6823	4.0047	1.7910		1.7902	3.1113	2.5405
H7	1.1008	2.1775	2.6823	4.0047	1.7910	1.7902		2.5405	3.1113
H8	2.2090	1.0991	2.1329	2.5898	2.5703	3.1113	2.5405		1.8021
H9	2.2090	1.0991	2.1329	2.5898	2.5703	2.5405	3.1113	1.8021

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	106.018	C1	C2	H8	112.952
C1	C2	H9	112.952	C2	C1	H5	109.816
C2	C1	H6	110.327	C2	C1	H7	110.327
C2	O3	O4	107.157	O3	C2	H8	107.184
O3	C2	H9	107.184	H5	C1	H6	108.766
H5	C1	H7	108.766	H6	C1	H7	108.799
H8	C2	H9	110.131

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

using model chemistry: BLYP/3-21G

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	-0.555
2	C	-0.153
3	O	-0.177
4	O	-0.131
5	H	0.194
6	H	0.204
7	H	0.204
8	H	0.208
9	H	0.208

	x	y	z	Total
	1.377	2.442	0.000	2.804
CHELPG
AIM
ESP

	x	y	z
x	5.293	1.164	0.000
y	1.164	4.302	0.000
z	0.000	0.000	3.304

<r²>	93.987
(<r²>)^1/2	9.695

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

using model chemistry: BLYP/3-21G

States and conformations

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