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	hartrees
Energy at 0K	-229.489858
Energy at 298.15K	-229.495825
HF Energy	-229.489858
Nuclear repulsion energy	124.253154

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3016	12.94
2	A'	3098	2949	13.60
3	A'	3083	2934	11.31
4	A'	1514	1441	8.26
5	A'	1504	1432	1.40
6	A'	1431	1362	25.20
7	A'	1384	1317	8.42
8	A'	1257	1196	19.07
9	A'	1151	1095	7.48
10	A'	1047	996	18.65
11	A'	865	823	2.31
12	A'	514	489	9.96
13	A'	309	295	1.52
14	A"	3179	3025	24.38
15	A"	3154	3002	2.34
16	A"	1493	1421	9.11
17	A"	1283	1221	0.24
18	A"	1155	1100	5.01
19	A"	806	767	1.45
20	A"	227	216	0.32
21	A"	80	76	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	1.490	0.911	0.000
C2	0.000	0.674	0.000
O3	-0.211	-0.763	0.000
O4	-1.484	-1.062	0.000
H5	1.687	1.986	0.000
H6	1.958	0.479	0.887
H7	1.958	0.479	-0.887
H8	-0.492	1.072	-0.891
H9	-0.492	1.072	0.891

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5090	2.3869	3.5691	1.0926	1.0920	1.0920	2.1787	2.1787
C2	1.5090		1.4517	2.2836	2.1373	2.1582	2.1582	1.0925	1.0925
O3	2.3869	1.4517		1.3070	3.3405	2.6520	2.6520	2.0584	2.0584
O4	3.5691	2.2836	1.3070		4.3982	3.8736	3.8736	2.5163	2.5163
H5	1.0926	2.1373	3.3405	4.3982		1.7699	1.7699	2.5249	2.5249
H6	1.0920	2.1582	2.6520	3.8736	1.7699		1.7739	3.0841	2.5204
H7	1.0920	2.1582	2.6520	3.8736	1.7699	1.7739		2.5204	3.0841
H8	2.1787	1.0925	2.0584	2.5163	2.5249	3.0841	2.5204		1.7811
H9	2.1787	1.0925	2.0584	2.5163	2.5249	2.5204	3.0841	1.7811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.437	C1	C2	H8	112.773
C1	C2	H9	112.773	C2	C1	H5	109.430
C2	C1	H6	111.131	C2	C1	H7	111.131
C2	O3	O4	111.632	O3	C2	H8	107.164
O3	C2	H9	107.164	H5	C1	H6	108.216
H5	C1	H7	108.216	H6	C1	H7	108.625
H8	C2	H9	109.206

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

using model chemistry: mPW1PW91/6-31+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	-0.544
2	C	-0.166
3	O	-0.040
4	O	-0.180
5	H	0.182
6	H	0.191
7	H	0.191
8	H	0.183
9	H	0.183

	x	y	z	Total
	1.745	2.635	0.000	3.161
CHELPG
AIM
ESP

	x	y	z
x	6.091	1.004	0.000
y	1.004	5.073	0.000
z	0.000	0.000	4.124

<r²>	89.125
(<r²>)^1/2	9.441

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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