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	hartrees
Energy at 0K	-229.434869
Energy at 298.15K	-229.440826
HF Energy	-229.434869
Nuclear repulsion energy	124.507332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3036	14.02
2	A'	3107	2967	13.88
3	A'	3096	2957	9.68
4	A'	1535	1465	5.34
5	A'	1523	1454	1.00
6	A'	1445	1379	21.12
7	A'	1394	1331	10.93
8	A'	1267	1210	18.01
9	A'	1160	1107	8.65
10	A'	1058	1010	16.43
11	A'	872	833	2.02
12	A'	513	490	9.98
13	A'	306	292	1.42
14	A"	3188	3044	26.58
15	A"	3160	3017	5.63
16	A"	1514	1446	7.15
17	A"	1291	1233	0.12
18	A"	1165	1112	4.97
19	A"	807	771	1.62
20	A"	227	217	0.35
21	A"	73	70	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	1.488	0.907	0.000
C2	0.000	0.669	0.000
O3	-0.209	-0.763	0.000
O4	-1.483	-1.052	0.000
H5	1.689	1.981	0.000
H6	1.953	0.472	0.886
H7	1.953	0.472	-0.886
H8	-0.492	1.069	-0.888
H9	-0.492	1.069	0.888

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5072	2.3815	3.5591	1.0919	1.0915	1.0915	2.1766	2.1766
C2	1.5072		1.4468	2.2714	2.1389	2.1540	2.1540	1.0917	1.0917
O3	2.3815	1.4468		1.3063	3.3364	2.6433	2.6433	2.0555	2.0555
O4	3.5591	2.2714	1.3063		4.3885	3.8622	3.8622	2.5034	2.5034
H5	1.0919	2.1389	3.3364	4.3885		1.7697	1.7697	2.5258	2.5258
H6	1.0915	2.1540	2.6433	3.8622	1.7697		1.7719	3.0801	2.5176
H7	1.0915	2.1540	2.6433	3.8622	1.7697	1.7719		2.5176	3.0801
H8	2.1766	1.0917	2.0555	2.5034	2.5258	3.0801	2.5176		1.7768
H9	2.1766	1.0917	2.0555	2.5034	2.5258	2.5176	3.0801	1.7768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.438	C1	C2	H8	112.779
C1	C2	H9	112.779	C2	C1	H5	109.726
C2	C1	H6	110.957	C2	C1	H7	110.957
C2	O3	O4	111.079	O3	C2	H8	107.308
O3	C2	H9	107.308	H5	C1	H6	108.294
H5	C1	H7	108.294	H6	C1	H7	108.531
H8	C2	H9	108.930

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

using model chemistry: B1B95/6-31G**

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	-0.527
2	C	-0.066
3	O	-0.174
4	O	-0.168
5	H	0.182
6	H	0.190
7	H	0.190
8	H	0.187
9	H	0.187

	x	y	z	Total
	1.606	2.430	0.000	2.913
CHELPG
AIM
ESP

	x	y	z
x	5.269	0.925	0.000
y	0.925	4.383	0.000
z	0.000	0.000	3.636

<r²>	88.323
(<r²>)^1/2	9.398

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

using model chemistry: B1B95/6-31G**

States and conformations

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