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	hartrees
Energy at 0K	-228.248457
Energy at 298.15K	-228.254687
HF Energy	-228.248457
Nuclear repulsion energy	125.228438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	2808	40.80
2	A'	3249	2781	20.03
3	A'	3215	2752	21.08
4	A'	1666	1426	3.68
5	A'	1638	1402	2.39
6	A'	1576	1349	23.03
7	A'	1532	1311	9.36
8	A'	1284	1099	92.35
9	A'	1261	1079	20.39
10	A'	1125	963	19.84
11	A'	960	821	8.40
12	A'	550	470	7.70
13	A'	338	289	1.07
14	A"	3308	2831	62.70
15	A"	3281	2808	1.24
16	A"	1624	1390	5.44
17	A"	1408	1205	1.06
18	A"	1286	1101	5.27
19	A"	880	753	0.07
20	A"	260	222	0.68
21	A"	110	95	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.498	0.880	0.000
C2	0.000	0.662	0.000
O3	-0.220	-0.747	0.000
O4	-1.488	-1.031	0.000
H5	1.711	1.944	0.000
H6	1.953	0.440	0.880
H7	1.953	0.440	-0.880
H8	-0.469	1.078	-0.882
H9	-0.469	1.078	0.882

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5141	2.3669	3.5459	1.0852	1.0840	1.0840	2.1653	2.1653
C2	1.5141		1.4261	2.2541	2.1384	2.1538	2.1538	1.0821	1.0821
O3	2.3669	1.4261		1.2994	3.3129	2.6285	2.6285	2.0422	2.0422
O4	3.5459	2.2541	1.2994		4.3692	3.8450	3.8450	2.5027	2.5027
H5	1.0852	2.1384	3.3129	4.3692		1.7595	1.7595	2.5066	2.5066
H6	1.0840	2.1538	2.6285	3.8450	1.7595		1.7598	3.0627	2.5054
H7	1.0840	2.1538	2.6285	3.8450	1.7595	1.7598		2.5054	3.0627
H8	2.1653	1.0821	2.0422	2.5027	2.5066	3.0627	2.5054		1.7635
H9	2.1653	1.0821	2.0422	2.5027	2.5066	2.5054	3.0627	1.7635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.183	C1	C2	H8	111.950
C1	C2	H9	111.950	C2	C1	H5	109.604
C2	C1	H6	110.906	C2	C1	H7	110.906
C2	O3	O4	111.504	O3	C2	H8	108.233
O3	C2	H9	108.233	H5	C1	H6	108.415
H5	C1	H7	108.415	H6	C1	H7	108.521
H8	C2	H9	109.141

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

using model chemistry: ROHF/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	-0.696
2	C	-0.050
3	O	-0.221
4	O	-0.064
5	H	0.206
6	H	0.213
7	H	0.213
8	H	0.199
9	H	0.199

	x	y	z	Total
	1.167	2.407	0.000	2.675
CHELPG
AIM
ESP

<r²>	87.962
(<r²>)^1/2	9.379

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

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

States and conformations

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