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	hartrees
Energy at 0K	-229.402447
Energy at 298.15K	-229.408258
HF Energy	-229.402447
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3085	3025	20.80
2	A'	3021	2962	17.17
3	A'	3009	2950	14.01
4	A'	1505	1476	4.57
5	A'	1487	1458	0.37
6	A'	1410	1383	12.67
7	A'	1356	1329	19.49
8	A'	1150	1127	9.11
9	A'	1110	1088	1.20
10	A'	989	970	12.10
11	A'	797	782	1.94
12	A'	489	479	9.62
13	A'	296	291	1.27
14	A"	3098	3037	40.89
15	A"	3072	3012	4.17
16	A"	1487	1458	6.13
17	A"	1257	1232	0.01
18	A"	1125	1103	4.09
19	A"	792	776	1.61
20	A"	212	208	0.30
21	A"	67	65	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	1.498	0.934	0.000
C2	0.000	0.686	0.000
O3	-0.205	-0.778	0.000
O4	-1.498	-1.083	0.000
H5	1.691	2.017	0.000
H6	1.970	0.500	0.892
H7	1.970	0.500	-0.892
H8	-0.501	1.078	-0.895
H9	-0.501	1.078	0.895

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5189	2.4153	3.6122	1.0992	1.0983	1.0983	2.1952	2.1952
C2	1.5189		1.4784	2.3178	2.1517	2.1701	2.1701	1.0983	1.0983
O3	2.4153	1.4784		1.3287	3.3770	2.6754	2.6754	2.0822	2.0822
O4	3.6122	2.3178	1.3287		4.4469	3.9148	3.9148	2.5428	2.5428
H5	1.0992	2.1517	3.3770	4.4469		1.7812	1.7812	2.5466	2.5466
H6	1.0983	2.1701	2.6754	3.9148	1.7812		1.7843	3.1034	2.5369
H7	1.0983	2.1701	2.6754	3.9148	1.7812	1.7843		2.5369	3.1034
H8	2.1952	1.0983	2.0822	2.5428	2.5466	3.1034	2.5369		1.7908
H9	2.1952	1.0983	2.0822	2.5428	2.5466	2.5369	3.1034	1.7908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.035	C1	C2	H8	112.278
C1	C2	H9	112.278	C2	C1	H5	109.744
C2	C1	H6	110.911	C2	C1	H7	110.911
C2	O3	O4	112.867	O3	C2	H8	107.700
O3	C2	H9	107.700	H5	C1	H6	108.342
H5	C1	H7	108.342	H6	C1	H7	108.512
H8	C2	H9	108.648

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

using model chemistry: B97D3/6-31G*

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	-0.489
2	C	-0.045
3	O	-0.155
4	O	-0.180
5	H	0.169
6	H	0.177
7	H	0.177
8	H	0.172
9	H	0.172

	x	y	z	Total
	1.664	2.457	0.000	2.967
CHELPG
AIM
ESP

	x	y	z
x	5.477	1.054	0.000
y	1.054	4.656	0.000
z	0.000	0.000	3.713

<r²>	90.457
(<r²>)^1/2	9.511

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

using model chemistry: B97D3/6-31G*

States and conformations

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