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	hartrees
Energy at 0K	-228.163047
Energy at 298.15K	-228.169023
HF Energy	-228.163047
Nuclear repulsion energy	121.363650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	2982	6.32
2	A'	3080	2918	7.42
3	A'	3067	2905	3.58
4	A'	1565	1482	7.59
5	A'	1555	1473	5.34
6	A'	1470	1392	17.62
7	A'	1388	1314	13.70
8	A'	1176	1114	56.74
9	A'	1164	1103	9.36
10	A'	1037	982	10.58
11	A'	874	828	1.45
12	A'	488	462	9.58
13	A'	299	283	0.95
14	A"	3150	2984	15.88
15	A"	3126	2961	1.35
16	A"	1557	1475	9.12
17	A"	1300	1232	0.30
18	A"	1169	1108	5.72
19	A"	831	788	2.83
20	A"	224	212	0.67
21	A"	100	95	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.504	0.935	0.000
C2	0.000	0.685	0.000
O3	-0.167	-0.792	0.000
O4	-1.540	-1.066	0.000
H5	1.704	2.009	0.000
H6	1.957	0.488	0.888
H7	1.957	0.488	-0.888
H8	-0.489	1.077	-0.893
H9	-0.489	1.077	0.893

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5240	2.4025	3.6424	1.0930	1.0924	1.0924	2.1885	2.1885
C2	1.5240		1.4867	2.3322	2.1579	2.1580	2.1580	1.0912	1.0912
O3	2.4025	1.4867		1.4004	3.3686	2.6342	2.6342	2.0960	2.0960
O4	3.6424	2.3322	1.4004		4.4700	3.9287	3.9287	2.5479	2.5479
H5	1.0930	2.1579	3.3686	4.4700		1.7791	1.7791	2.5454	2.5454
H6	1.0924	2.1580	2.6342	3.9287	1.7791		1.7760	3.0828	2.5160
H7	1.0924	2.1580	2.6342	3.9287	1.7791	1.7760		2.5160	3.0828
H8	2.1885	1.0912	2.0960	2.5479	2.5454	3.0828	2.5160		1.7868
H9	2.1885	1.0912	2.0960	2.5479	2.5454	2.5160	3.0828	1.7868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	105.866	C1	C2	H8	112.568
C1	C2	H9	112.568	C2	C1	H5	109.992
C2	C1	H6	110.039	C2	C1	H7	110.039
C2	O3	O4	107.720	O3	C2	H8	107.809
O3	C2	H9	107.809	H5	C1	H6	108.992
H5	C1	H7	108.992	H6	C1	H7	108.757
H8	C2	H9	109.921

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

using model chemistry: M06-2X/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	-0.611
2	C	-0.157
3	O	-0.249
4	O	-0.108
5	H	0.213
6	H	0.226
7	H	0.226
8	H	0.229
9	H	0.229

	x	y	z	Total
	1.251	2.562	0.000	2.851
CHELPG
AIM
ESP

	x	y	z
x	5.096	1.036	0.000
y	1.036	3.957	0.000
z	0.000	0.000	3.195

<r²>	91.195
(<r²>)^1/2	9.550

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

using model chemistry: M06-2X/3-21G*

States and conformations

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