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	hartrees
Energy at 0K	-229.359407
Energy at 298.15K	-229.365379
HF Energy	-229.359407
Nuclear repulsion energy	124.533961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3021	15.22
2	A'	3074	2952	14.89
3	A'	3064	2943	10.28
4	A'	1505	1446	7.50
5	A'	1493	1434	1.17
6	A'	1420	1364	26.53
7	A'	1379	1325	4.36
8	A'	1246	1196	20.26
9	A'	1149	1103	6.50
10	A'	1047	1005	17.52
11	A'	864	830	2.12
12	A'	517	497	10.17
13	A'	309	297	1.70
14	A"	3152	3028	29.03
15	A"	3124	3000	4.52
16	A"	1479	1421	8.50
17	A"	1282	1231	0.42
18	A"	1153	1108	5.58
19	A"	803	771	1.79
20	A"	224	215	0.37
21	A"	79	76	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	1.487	0.910	0.000
C2	0.000	0.672	0.000
O3	-0.213	-0.761	0.000
O4	-1.479	-1.060	0.000
H5	1.689	1.983	0.000
H6	1.953	0.473	0.887
H7	1.953	0.473	-0.887
H8	-0.493	1.072	-0.890
H9	-0.493	1.072	0.890

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5062	2.3834	3.5605	1.0926	1.0921	1.0921	2.1768	2.1768
C2	1.5062		1.4485	2.2774	2.1385	2.1537	2.1537	1.0929	1.0929
O3	2.3834	1.4485		1.3008	3.3388	2.6456	2.6456	2.0567	2.0567
O4	3.5605	2.2774	1.3008		4.3930	3.8617	3.8617	2.5122	2.5122
H5	1.0926	2.1385	3.3388	4.3930		1.7706	1.7706	2.5263	2.5263
H6	1.0921	2.1537	2.6456	3.8617	1.7706		1.7730	3.0812	2.5177
H7	1.0921	2.1537	2.6456	3.8617	1.7706	1.7730		2.5177	3.0812
H8	2.1768	1.0929	2.0567	2.5122	2.5263	3.0812	2.5177		1.7792
H9	2.1768	1.0929	2.0567	2.5122	2.5263	2.5177	3.0812	1.7792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.522	C1	C2	H8	112.793
C1	C2	H9	112.793	C2	C1	H5	109.719
C2	C1	H6	110.970	C2	C1	H7	110.970
C2	O3	O4	111.754	O3	C2	H8	107.225
O3	C2	H9	107.225	H5	C1	H6	108.280
H5	C1	H7	108.280	H6	C1	H7	108.539
H8	C2	H9	108.974

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

using model chemistry: HSEh1PBE/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	-0.372
2	C	-0.047
3	O	-0.135
4	O	-0.154
5	H	0.136
6	H	0.142
7	H	0.142
8	H	0.144
9	H	0.144

	x	y	z	Total
	1.593	2.435	0.000	2.910
CHELPG
AIM
ESP

	x	y	z
x	5.652	0.967	0.000
y	0.967	4.675	0.000
z	0.000	0.000	3.828

<r²>	88.653
(<r²>)^1/2	9.416

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

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