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	hartrees
Energy at 0K	-45.076822
Energy at 298.15K	-45.082927
HF Energy	-45.076822
Nuclear repulsion energy	70.596257

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3257	2972	49.69
2	A'	3207	2927	28.30
3	A'	3164	2887	28.10
4	A'	1660	1515	7.17
5	A'	1637	1494	4.98
6	A'	1566	1429	18.49
7	A'	1525	1391	13.96
8	A'	1242	1133	21.93
9	A'	1142	1042	72.76
10	A'	1075	981	12.58
11	A'	917	837	12.96
12	A'	514	469	6.56
13	A'	315	288	1.33
14	A"	3287	3000	81.29
15	A"	3260	2975	0.95
16	A"	1622	1480	7.11
17	A"	1390	1269	0.49
18	A"	1281	1169	8.32
19	A"	891	813	0.48
20	A"	235	214	1.03
21	A"	91	83	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	1.508	0.921	0.000
C2	0.000	0.695	0.000
O3	-0.198	-0.758	0.000
O4	-1.519	-1.098	0.000
H5	1.718	1.987	0.000
H6	1.962	0.480	0.880
H7	1.962	0.480	-0.880
H8	-0.477	1.099	-0.885
H9	-0.477	1.099	0.885

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5249	2.3935	3.6391	1.0861	1.0841	1.0841	2.1803	2.1803
C2	1.5249		1.4666	2.3505	2.1493	2.1611	2.1611	1.0832	1.0832
O3	2.3935	1.4666		1.3649	3.3471	2.6400	2.6400	2.0760	2.0760
O4	3.6391	2.3505	1.3649		4.4718	3.9222	3.9222	2.5882	2.5882
H5	1.0861	2.1493	3.3471	4.4718		1.7622	1.7622	2.5273	2.5273
H6	1.0841	2.1611	2.6400	3.9222	1.7622		1.7596	3.0733	2.5162
H7	1.0841	2.1611	2.6400	3.9222	1.7622	1.7596		2.5162	3.0733
H8	2.1803	1.0832	2.0760	2.5882	2.5273	3.0733	2.5162		1.7698
H9	2.1803	1.0832	2.0760	2.5882	2.5273	2.5162	3.0733	1.7698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	106.263	C1	C2	H8	112.327
C1	C2	H9	112.327	C2	C1	H5	109.663
C2	C1	H6	110.720	C2	C1	H7	110.720
C2	O3	O4	112.180	O3	C2	H8	108.069
O3	C2	H9	108.069	H5	C1	H6	108.591
H5	C1	H7	108.591	H6	C1	H7	108.498
H8	C2	H9	109.560

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

using model chemistry: HF/CEP-121G

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	-0.024
3	O	-0.276
4	O	-0.031
5	H	0.151
6	H	0.166
7	H	0.166
8	H	0.148
9	H	0.148

	x	y	z	Total
	0.987	2.839	0.000	3.006
CHELPG
AIM
ESP

	x	y	z
x	5.274	0.900	0.000
y	0.900	4.337	0.000
z	0.000	0.000	3.662

<r²>	75.783
(<r²>)^1/2	8.705

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

using model chemistry: HF/CEP-121G

States and conformations

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