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	hartrees
Energy at 0K	-228.894606
Energy at 298.15K	-228.900612
HF Energy	-228.260366
Nuclear repulsion energy	124.245365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3053	10.43
2	A'	3121	2966	14.69
3	A'	3107	2952	10.24
4	A'	1513	1438	3.30
5	A'	1503	1428	1.60
6	A'	1427	1357	16.82
7	A'	1382	1314	1.14
8	A'	1263	1200	133.57
9	A'	1155	1098	7.81
10	A'	1072	1019	14.37
11	A'	874	830	3.08
12	A'	523	497	10.15
13	A'	311	295	1.45
14	A"	3218	3058	20.77
15	A"	3190	3032	7.75
16	A"	1485	1411	6.49
17	A"	1284	1221	0.30
18	A"	1163	1105	5.07
19	A"	810	769	1.04
20	A"	242	230	0.45
21	A"	75	71	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	1.498	0.893	0.000
C2	0.000	0.674	0.000
O3	-0.217	-0.764	0.000
O4	-1.488	-1.041	0.000
H5	1.715	1.972	0.000
H6	1.956	0.444	0.893
H7	1.956	0.444	-0.893
H8	-0.488	1.085	-0.897
H9	-0.488	1.085	0.897

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5136	2.3846	3.5573	1.1003	1.1000	1.1000	2.1871	2.1871
C2	1.5136		1.4546	2.2705	2.1509	2.1627	2.1627	1.1006	1.1006
O3	2.3846	1.4546		1.3009	3.3494	2.6417	2.6417	2.0729	2.0729
O4	3.5573	2.2705	1.3009		4.3974	3.8553	3.8553	2.5147	2.5147
H5	1.1003	2.1509	3.3494	4.3974		1.7862	1.7862	2.5387	2.5387
H6	1.1000	2.1627	2.6417	3.8553	1.7862		1.7865	3.0966	2.5266
H7	1.1000	2.1627	2.6417	3.8553	1.7862	1.7865		2.5266	3.0966
H8	2.1871	1.1006	2.0729	2.5147	2.5387	3.0966	2.5266		1.7941
H9	2.1871	1.1006	2.0729	2.5147	2.5387	2.5266	3.0966	1.7941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	106.889	C1	C2	H8	112.614
C1	C2	H9	112.614	C2	C1	H5	109.730
C2	C1	H6	110.687	C2	C1	H7	110.687
C2	O3	O4	110.847	O3	C2	H8	107.634
O3	C2	H9	107.634	H5	C1	H6	108.543
H5	C1	H7	108.543	H6	C1	H7	108.590
H8	C2	H9	109.191

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

using model chemistry: MP2=FULL/cc-pVDZ

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-pVDZ

States and conformations

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