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	hartrees
Energy at 0K	-229.498873
Energy at 298.15K	-229.504699
HF Energy	-229.498873
Nuclear repulsion energy	123.018976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3064	3018	17.20
2	A'	3006	2960	14.40
3	A'	2994	2949	12.84
4	A'	1474	1452	5.77
5	A'	1458	1436	1.23
6	A'	1384	1363	10.55
7	A'	1340	1319	17.37
8	A'	1133	1115	9.98
9	A'	1095	1079	0.14
10	A'	975	960	12.86
11	A'	784	772	2.16
12	A'	484	476	9.69
13	A'	297	292	1.31
14	A"	3078	3030	32.69
15	A"	3052	3005	1.06
16	A"	1456	1433	6.28
17	A"	1245	1226	0.22
18	A"	1110	1093	3.86
19	A"	784	772	1.31
20	A"	207	204	0.25
21	A"	74	73	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	1.492	0.940	0.000
C2	0.000	0.688	0.000
O3	-0.205	-0.777	0.000
O4	-1.490	-1.093	0.000
H5	1.676	2.019	0.000
H6	1.965	0.513	0.889
H7	1.965	0.513	-0.889
H8	-0.500	1.074	-0.893
H9	-0.500	1.074	0.893

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5132	2.4138	3.6086	1.0944	1.0935	1.0935	2.1872	2.1872
C2	1.5132		1.4788	2.3215	2.1398	2.1635	2.1635	1.0938	1.0938
O3	2.4138	1.4788		1.3230	3.3691	2.6758	2.6758	2.0758	2.0758
O4	3.6086	2.3215	1.3230		4.4384	3.9115	3.9115	2.5437	2.5437
H5	1.0944	2.1398	3.3691	4.4384		1.7725	1.7725	2.5345	2.5345
H6	1.0935	2.1635	2.6758	3.9115	1.7725		1.7778	3.0926	2.5278
H7	1.0935	2.1635	2.6758	3.9115	1.7725	1.7778		2.5278	3.0926
H8	2.1872	1.0938	2.0758	2.5437	2.5345	3.0926	2.5278		1.7858
H9	2.1872	1.0938	2.0758	2.5437	2.5345	2.5278	3.0926	1.7858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.549	C1	C2	H8	113.082
C1	C2	H9	113.082	C2	C1	H5	109.234
C2	C1	H6	111.164	C2	C1	H7	111.164
C2	O3	O4	111.781	O3	C2	H8	106.628
O3	C2	H9	106.628	H5	C1	H6	108.216
H5	C1	H7	108.216	H6	C1	H7	108.756
H8	C2	H9	109.443

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.449
2	C	0.145
3	O	-0.065
4	O	-0.384
5	H	0.160
6	H	0.159
7	H	0.159
8	H	0.138
9	H	0.138

	x	y	z	Total
	1.821	2.540	0.000	3.126
CHELPG
AIM
ESP

	x	y	z
x	6.944	1.154	0.000
y	1.154	6.135	0.000
z	0.000	0.000	4.806

<r²>	90.745
(<r²>)^1/2	9.526

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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