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	hartrees
Energy at 0K	-229.463103
Energy at 298.15K	-229.469044
HF Energy	-229.463103
Nuclear repulsion energy	123.895541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3023	13.42
2	A'	3080	2957	13.61
3	A'	3066	2943	11.67
4	A'	1505	1445	8.05
5	A'	1495	1435	1.31
6	A'	1421	1364	23.69
7	A'	1374	1320	10.07
8	A'	1234	1184	14.89
9	A'	1140	1095	6.18
10	A'	1033	991	17.79
11	A'	852	818	2.25
12	A'	508	488	9.96
13	A'	307	294	1.53
14	A"	3160	3034	25.05
15	A"	3135	3010	2.45
16	A"	1485	1426	8.86
17	A"	1274	1223	0.20
18	A"	1146	1100	4.91
19	A"	801	769	1.50
20	A"	225	216	0.31
21	A"	79	76	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	1.492	0.918	0.000
C2	0.000	0.676	0.000
O3	-0.210	-0.766	0.000
O4	-1.486	-1.069	0.000
H5	1.685	1.995	0.000
H6	1.962	0.487	0.888
H7	1.962	0.487	-0.888
H8	-0.494	1.073	-0.892
H9	-0.494	1.073	0.892

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5112	2.3938	3.5802	1.0943	1.0936	1.0936	2.1826	2.1826
C2	1.5112		1.4571	2.2925	2.1399	2.1619	2.1619	1.0941	1.0941
O3	2.3938	1.4571		1.3121	3.3485	2.6597	2.6597	2.0631	2.0631
O4	3.5802	2.2925	1.3121		4.4099	3.8860	3.8860	2.5234	2.5234
H5	1.0943	2.1399	3.3485	4.4099		1.7721	1.7721	2.5290	2.5290
H6	1.0936	2.1619	2.6597	3.8860	1.7721		1.7765	3.0895	2.5252
H7	1.0936	2.1619	2.6597	3.8860	1.7721	1.7765		2.5252	3.0895
H8	2.1826	1.0941	2.0631	2.5234	2.5290	3.0895	2.5252		1.7836
H9	2.1826	1.0941	2.0631	2.5234	2.5290	2.5252	3.0895	1.7836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.489	C1	C2	H8	112.829
C1	C2	H9	112.829	C2	C1	H5	109.385
C2	C1	H6	111.178	C2	C1	H7	111.178
C2	O3	O4	111.650	O3	C2	H8	107.080
O3	C2	H9	107.080	H5	C1	H6	108.187
H5	C1	H7	108.187	H6	C1	H7	108.631
H8	C2	H9	109.196

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

using model chemistry: B3PW91/6-31+G**

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	-0.528
2	C	-0.155
3	O	-0.032
4	O	-0.192
5	H	0.177
6	H	0.186
7	H	0.186
8	H	0.179
9	H	0.179

	x	y	z	Total
	1.776	2.657	0.000	3.196
CHELPG
AIM
ESP

	x	y	z
x	6.135	1.029	0.000
y	1.029	5.136	0.000
z	0.000	0.000	4.148

<r²>	89.570
(<r²>)^1/2	9.464

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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