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	hartrees
Energy at 0K	-229.176092
Energy at 298.15K	-229.182141
HF Energy	-228.331900
Nuclear repulsion energy	125.261497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3029	10.08
2	A'	3137	2978	11.99
3	A'	3112	2954	7.48
4	A'	1539	1461	5.56
5	A'	1526	1449	2.30
6	A'	1439	1367	15.36
7	A'	1400	1329	0.88
8	A'	1296	1230	124.54
9	A'	1164	1105	6.76
10	A'	1071	1017	17.32
11	A'	879	834	3.25
12	A'	521	494	11.09
13	A'	314	298	1.45
14	A"	3201	3039	20.04
15	A"	3180	3019	0.40
16	A"	1515	1438	6.80
17	A"	1304	1238	0.29
18	A"	1175	1116	4.28
19	A"	816	775	1.03
20	A"	256	243	0.40
21	A"	76	72	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	1.484	0.893	0.000
C2	0.000	0.672	0.000
O3	-0.213	-0.761	0.000
O4	-1.475	-1.039	0.000
H5	1.692	1.957	0.000
H6	1.937	0.453	0.881
H7	1.937	0.453	-0.881
H8	-0.481	1.070	-0.885
H9	-0.481	1.070	0.885

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5002	2.3695	3.5334	1.0843	1.0837	1.0837	2.1622	2.1622
C2	1.5002		1.4487	2.2589	2.1243	2.1391	2.1391	1.0829	1.0829
O3	2.3695	1.4487		1.2917	3.3189	2.6217	2.6217	2.0508	2.0508
O4	3.5334	2.2589	1.2917		4.3591	3.8265	3.8265	2.4936	2.4936
H5	1.0843	2.1243	3.3189	4.3591		1.7598	1.7598	2.5081	2.5081
H6	1.0837	2.1391	2.6217	3.8265	1.7598		1.7622	3.0569	2.4952
H7	1.0837	2.1391	2.6217	3.8265	1.7598	1.7622		2.4952	3.0569
H8	2.1622	1.0829	2.0508	2.4936	2.5081	3.0569	2.4952		1.7698
H9	2.1622	1.0829	2.0508	2.4936	2.5081	2.4952	3.0569	1.7698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	106.920	C1	C2	H8	112.665
C1	C2	H9	112.665	C2	C1	H5	109.504
C2	C1	H6	110.721	C2	C1	H7	110.721
C2	O3	O4	110.907	O3	C2	H8	107.332
O3	C2	H9	107.332	H5	C1	H6	108.526
H5	C1	H7	108.526	H6	C1	H7	108.784
H8	C2	H9	109.609

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

using model chemistry: MP2=FULL/cc-pVTZ

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: MP2=FULL/cc-pVTZ

States and conformations

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