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	hartrees
Energy at 0K	-228.150606
Energy at 298.15K	-228.156690
HF Energy	-228.150606
Nuclear repulsion energy	122.677023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3283	2939	31.16
2	A'	3247	2907	14.88
3	A'	3208	2872	17.93
4	A'	1681	1505	5.61
5	A'	1656	1483	5.96
6	A'	1587	1421	13.05
7	A'	1547	1385	15.40
8	A'	1254	1123	21.14
9	A'	1122	1004	44.12
10	A'	998	893	35.04
11	A'	871	780	6.16
12	A'	516	462	6.24
13	A'	318	284	1.05
14	A"	3316	2968	53.49
15	A"	3288	2944	0.44
16	A"	1641	1469	7.13
17	A"	1414	1266	0.11
18	A"	1295	1160	8.53
19	A"	911	816	0.84
20	A"	243	218	1.08
21	A"	94	84	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	1.495	0.923	0.000
C2	0.000	0.690	0.000
O3	-0.185	-0.756	0.000
O4	-1.516	-1.095	0.000
H5	1.702	1.987	0.000
H6	1.950	0.484	0.877
H7	1.950	0.484	-0.877
H8	-0.479	1.088	-0.881
H9	-0.479	1.088	0.881

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5129	2.3758	3.6249	1.0836	1.0817	1.0817	2.1679	2.1679
C2	1.5129		1.4576	2.3418	2.1405	2.1485	2.1485	1.0795	1.0795
O3	2.3758	1.4576		1.3732	3.3301	2.6213	2.6213	2.0654	2.0654
O4	3.6249	2.3418	1.3732		4.4563	3.9093	3.9093	2.5730	2.5730
H5	1.0836	2.1405	3.3301	4.4563		1.7575	1.7575	2.5185	2.5185
H6	1.0817	2.1485	2.6213	3.9093	1.7575		1.7547	3.0595	2.5035
H7	1.0817	2.1485	2.6213	3.9093	1.7575	1.7547		2.5035	3.0595
H8	2.1679	1.0795	2.0654	2.5730	2.5185	3.0595	2.5035		1.7626
H9	2.1679	1.0795	2.0654	2.5730	2.5185	2.5035	3.0595	1.7626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	106.204	C1	C2	H8	112.414
C1	C2	H9	112.414	C2	C1	H5	109.946
C2	C1	H6	110.704	C2	C1	H7	110.704
C2	O3	O4	111.596	O3	C2	H8	108.063
O3	C2	H9	108.063	H5	C1	H6	108.511
H5	C1	H7	108.511	H6	C1	H7	108.397
H8	C2	H9	109.454

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

using model chemistry: ROHF/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	-0.476
2	C	0.023
3	O	-0.419
4	O	-0.032
5	H	0.166
6	H	0.186
7	H	0.186
8	H	0.183
9	H	0.183

	x	y	z	Total
	0.938	2.832	0.000	2.983
CHELPG
AIM
ESP

<r²>	90.555
(<r²>)^1/2	9.516

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

using model chemistry: ROHF/6-31G

States and conformations

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