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	hartrees
Energy at 0K	-229.471604
Energy at 298.15K	-229.477449
HF Energy	-229.471604
Nuclear repulsion energy	121.176712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3021	18.73
2	A'	3089	2972	10.30
3	A'	3063	2947	11.54
4	A'	1548	1489	8.83
5	A'	1538	1479	2.41
6	A'	1465	1409	13.13
7	A'	1396	1343	19.51
8	A'	1152	1108	6.48
9	A'	1039	999	8.89
10	A'	1027	988	24.54
11	A'	807	776	5.64
12	A'	481	463	9.84
13	A'	295	284	1.26
14	A"	3164	3044	36.44
15	A"	3139	3020	0.00
16	A"	1529	1471	8.82
17	A"	1294	1245	0.03
18	A"	1161	1116	5.89
19	A"	834	802	2.39
20	A"	215	207	0.53
21	A"	64	62	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	1.495	0.960	0.000
C2	0.000	0.703	0.000
O3	-0.178	-0.784	0.000
O4	-1.519	-1.121	0.000
H5	1.684	2.039	0.000
H6	1.966	0.528	0.888
H7	1.966	0.528	-0.888
H8	-0.502	1.084	-0.893
H9	-0.502	1.084	0.893

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5167	2.4164	3.6624	1.0955	1.0940	1.0940	2.1912	2.1912
C2	1.5167		1.4974	2.3737	2.1494	2.1645	2.1645	1.0930	1.0930
O3	2.4164	1.4974		1.3826	3.3815	2.6662	2.6662	2.0952	2.0952
O4	3.6624	2.3737	1.3826		4.4993	3.9568	3.9568	2.5868	2.5868
H5	1.0955	2.1494	3.3815	4.4993		1.7749	1.7749	2.5474	2.5474
H6	1.0940	2.1645	2.6662	3.9568	1.7749		1.7758	3.0942	2.5304
H7	1.0940	2.1645	2.6662	3.9568	1.7749	1.7758		2.5304	3.0942
H8	2.1912	1.0930	2.0952	2.5868	2.5474	3.0942	2.5304		1.7859
H9	2.1912	1.0930	2.0952	2.5868	2.5474	2.5304	3.0942	1.7859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	106.588	C1	C2	H8	113.204
C1	C2	H9	113.204	C2	C1	H5	109.690
C2	C1	H6	110.972	C2	C1	H7	110.972
C2	O3	O4	110.951	O3	C2	H8	106.925
O3	C2	H9	106.925	H5	C1	H6	108.313
H5	C1	H7	108.313	H6	C1	H7	108.498
H8	C2	H9	109.561

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

using model chemistry: B3LYP/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	-0.426
2	C	-0.027
3	O	-0.247
4	O	-0.133
5	H	0.154
6	H	0.167
7	H	0.167
8	H	0.173
9	H	0.173

	x	y	z	Total
	1.540	2.883	0.000	3.268
CHELPG
AIM
ESP

	x	y	z
x	5.419	1.168	0.000
y	1.168	4.437	0.000
z	0.000	0.000	3.439

<r²>	92.324
(<r²>)^1/2	9.609

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

using model chemistry: B3LYP/6-31G

States and conformations

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