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	hartrees
Energy at 0K	-228.363537
Energy at 298.15K	-228.369348
HF Energy	-228.363537
Nuclear repulsion energy	124.602651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3092	3058	3.17
2	A'	2993	2960	6.32
3	A'	2973	2941	9.56
4	A'	1405	1390	8.26
5	A'	1389	1374	2.21
6	A'	1336	1321	32.02
7	A'	1283	1269	2.07
8	A'	1221	1208	8.88
9	A'	1109	1097	1.62
10	A'	1029	1018	10.64
11	A'	822	812	0.30
12	A'	510	504	10.28
13	A'	293	289	1.53
14	A"	3087	3053	6.87
15	A"	3028	2995	7.45
16	A"	1380	1364	10.67
17	A"	1197	1183	0.14
18	A"	1075	1064	5.68
19	A"	757	749	4.55
20	A"	201	199	0.24
21	A"	66	66	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	1.474	0.916	0.000
C2	0.000	0.665	0.000
O3	-0.204	-0.761	0.000
O4	-1.470	-1.060	0.000
H5	1.676	2.005	0.000
H6	1.953	0.477	0.898
H7	1.953	0.477	-0.898
H8	-0.517	1.064	-0.900
H9	-0.517	1.064	0.900

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.4948	2.3717	3.5450	1.1079	1.1086	1.1086	2.1896	2.1896
C2	1.4948		1.4405	2.2661	2.1457	2.1577	2.1577	1.1120	1.1120
O3	2.3717	1.4405		1.3010	3.3442	2.6439	2.6439	2.0591	2.0591
O4	3.5450	2.2661	1.3010		4.3918	3.8579	3.8579	2.4958	2.4958
H5	1.1079	2.1457	3.3442	4.3918		1.7941	1.7941	2.5502	2.5502
H6	1.1086	2.1577	2.6439	3.8579	1.7941		1.7964	3.1110	2.5388
H7	1.1086	2.1577	2.6439	3.8579	1.7941	1.7964		2.5388	3.1110
H8	2.1896	1.1120	2.0591	2.4958	2.5502	3.1110	2.5388		1.7998
H9	2.1896	1.1120	2.0591	2.4958	2.5502	2.5388	3.1110	1.7998

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.790	C1	C2	H8	113.459
C1	C2	H9	113.459	C2	C1	H5	110.176
C2	C1	H6	111.087	C2	C1	H7	111.087
C2	O3	O4	111.397	O3	C2	H8	106.842
O3	C2	H9	106.842	H5	C1	H6	108.078
H5	C1	H7	108.078	H6	C1	H7	108.225
H8	C2	H9	108.045

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

using model chemistry: LSDA/cc-pVDZ

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	-0.197
2	C	-0.009
3	O	-0.061
4	O	-0.169
5	H	0.085
6	H	0.090
7	H	0.090
8	H	0.086
9	H	0.086

	x	y	z	Total
	1.722	2.322	0.000	2.891
CHELPG
AIM
ESP

	x	y	z
x	5.611	0.970	0.000
y	0.970	4.757	0.000
z	0.000	0.000	3.880

<r²>	88.261
(<r²>)^1/2	9.395

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

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