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	hartrees
Energy at 0K	-229.627181
Energy at 298.15K	-229.633116
HF Energy	-229.627181
Nuclear repulsion energy	123.811878

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	3006	16.97
2	A'	3055	2953	13.56
3	A'	3044	2942	10.45
4	A'	1509	1458	5.92
5	A'	1496	1446	1.19
6	A'	1419	1372	15.08
7	A'	1381	1335	13.58
8	A'	1193	1153	15.58
9	A'	1134	1096	4.69
10	A'	1016	982	17.23
11	A'	841	813	3.75
12	A'	502	486	10.04
13	A'	307	296	1.40
14	A"	3121	3017	31.78
15	A"	3096	2993	0.99
16	A"	1486	1437	6.60
17	A"	1278	1235	0.29
18	A"	1150	1112	4.39
19	A"	805	778	1.32
20	A"	220	212	0.37
21	A"	77	74	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	1.490	0.925	0.000
C2	0.000	0.677	0.000
O3	-0.207	-0.768	0.000
O4	-1.487	-1.074	0.000
H5	1.680	1.998	0.000
H6	1.959	0.495	0.885
H7	1.959	0.495	-0.885
H8	-0.493	1.071	-0.888
H9	-0.493	1.071	0.888

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5109	2.3972	3.5863	1.0902	1.0895	1.0895	2.1781	2.1781
C2	1.5109		1.4595	2.2972	2.1373	2.1575	2.1575	1.0896	1.0896
O3	2.3972	1.4595		1.3163	3.3486	2.6595	2.6595	2.0624	2.0624
O4	3.5863	2.2972	1.3163		4.4124	3.8892	3.8892	2.5257	2.5257
H5	1.0902	2.1373	3.3486	4.4124		1.7663	1.7663	2.5237	2.5237
H6	1.0895	2.1575	2.6595	3.8892	1.7663		1.7698	3.0804	2.5192
H7	1.0895	2.1575	2.6595	3.8892	1.7663	1.7698		2.5192	3.0804
H8	2.1781	1.0896	2.0624	2.5257	2.5237	3.0804	2.5192		1.7756
H9	2.1781	1.0896	2.0624	2.5257	2.5237	2.5192	3.0804	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.602	C1	C2	H8	112.771
C1	C2	H9	112.771	C2	C1	H5	109.447
C2	C1	H6	111.096	C2	C1	H7	111.096
C2	O3	O4	111.601	O3	C2	H8	107.118
O3	C2	H9	107.118	H5	C1	H6	108.248
H5	C1	H7	108.248	H6	C1	H7	108.617
H8	C2	H9	109.138

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

using model chemistry: B3LYP/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	-0.295
2	C	0.028
3	O	-0.059
4	O	-0.178
5	H	0.100
6	H	0.108
7	H	0.108
8	H	0.095
9	H	0.095

	x	y	z	Total
	1.658	2.428	0.000	2.940
CHELPG
AIM
ESP

	x	y	z
x	6.100	1.041	0.000
y	1.041	5.147	0.000
z	0.000	0.000	4.163

<r²>	89.657
(<r²>)^1/2	9.469

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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