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	hartrees
Energy at 0K	-227.438254
Energy at 298.15K	-227.444129
HF Energy	-226.992872
Nuclear repulsion energy	119.111487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	2992	16.65
2	A'	3077	2957	8.07
3	A'	3045	2927	8.51
4	A'	1584	1522	4.57
5	A'	1576	1515	3.75
6	A'	1480	1422	10.08
7	A'	1386	1332	24.02
8	A'	1150	1105	5.85
9	A'	1017	978	31.13
10	A'	989	950	1.15
11	A'	829	797	1.90
12	A'	455	438	8.23
13	A'	284	273	0.66
14	A"	3137	3015	34.04
15	A"	3111	2990	0.39
16	A"	1565	1505	5.99
17	A"	1309	1258	0.56
18	A"	1164	1119	3.59
19	A"	847	814	1.29
20	A"	230	221	0.60
21	A"	86	83	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.512	0.970	0.000
C2	0.000	0.690	0.000
O3	-0.137	-0.817	0.000
O4	-1.578	-1.086	0.000
H5	1.691	2.054	0.000
H6	1.976	0.531	0.892
H7	1.976	0.531	-0.892
H8	-0.498	1.072	-0.897
H9	-0.498	1.072	0.897

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5378	2.4316	3.7113	1.0985	1.0973	1.0973	2.2039	2.2039
C2	1.5378		1.5133	2.3754	2.1723	2.1740	2.1740	1.0950	1.0950
O3	2.4316	1.5133		1.4658	3.4033	2.6606	2.6606	2.1221	2.1221
O4	3.7113	2.3754	1.4658		4.5322	4.0051	4.0051	2.5739	2.5739
H5	1.0985	2.1723	3.4033	4.5322		1.7877	1.7877	2.5617	2.5617
H6	1.0973	2.1740	2.6606	4.0051	1.7877		1.7848	3.1012	2.5327
H7	1.0973	2.1740	2.6606	4.0051	1.7877	1.7848		2.5327	3.1012
H8	2.2039	1.0950	2.1221	2.5739	2.5617	3.1012	2.5327		1.7944
H9	2.2039	1.0950	2.1221	2.5739	2.5617	2.5327	3.1012	1.7944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	105.679	C1	C2	H8	112.584
C1	C2	H9	112.584	C2	C1	H5	109.856
C2	C1	H6	110.056	C2	C1	H7	110.056
C2	O3	O4	105.750	O3	C2	H8	107.820
O3	C2	H9	107.820	H5	C1	H6	109.007
H5	C1	H7	109.007	H6	C1	H7	108.831
H8	C2	H9	110.039

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

using model chemistry: QCISD/3-21G*

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

using model chemistry: QCISD/3-21G*

States and conformations

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