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	hartrees
Energy at 0K	-229.159897
Energy at 298.15K	-229.165920
HF Energy	-228.330959
Nuclear repulsion energy	124.153205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3008	16.51
2	A'	3092	2954	13.35
3	A'	3069	2932	10.53
4	A'	1532	1464	4.49
5	A'	1519	1451	1.51
6	A'	1441	1376	19.84
7	A'	1399	1337	9.28
8	A'	1169	1117	11.99
9	A'	1156	1105	16.45
10	A'	1063	1016	15.51
11	A'	880	841	3.28
12	A'	512	489	8.78
13	A'	311	297	1.31
14	A"	3159	3018	31.65
15	A"	3136	2997	0.34
16	A"	1505	1438	5.65
17	A"	1297	1239	0.38
18	A"	1178	1125	4.32
19	A"	815	779	0.64
20	A"	232	222	0.45
21	A"	93	89	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	1.492	0.907	0.000
C2	0.000	0.667	0.000
O3	-0.202	-0.766	0.000
O4	-1.495	-1.046	0.000
H5	1.688	1.979	0.000
H6	1.954	0.472	0.885
H7	1.954	0.472	-0.885
H8	-0.487	1.067	-0.888
H9	-0.487	1.067	0.888

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5112	2.3810	3.5690	1.0895	1.0891	1.0891	2.1747	2.1747
C2	1.5112		1.4470	2.2735	2.1380	2.1542	2.1542	1.0887	1.0887
O3	2.3810	1.4470		1.3232	3.3327	2.6392	2.6392	2.0564	2.0564
O4	3.5690	2.2735	1.3232		4.3912	3.8713	3.8713	2.5038	2.5038
H5	1.0895	2.1380	3.3327	4.3912		1.7677	1.7677	2.5199	2.5199
H6	1.0891	2.1542	2.6392	3.8713	1.7677		1.7697	3.0749	2.5126
H7	1.0891	2.1542	2.6392	3.8713	1.7677	1.7697		2.5126	3.0749
H8	2.1747	1.0887	2.0564	2.5038	2.5199	3.0749	2.5126		1.7755
H9	2.1747	1.0887	2.0564	2.5038	2.5199	2.5126	3.0749	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.176	C1	C2	H8	112.521
C1	C2	H9	112.521	C2	C1	H5	109.518
C2	C1	H6	110.831	C2	C1	H7	110.831
C2	O3	O4	110.236	O3	C2	H8	107.549
O3	C2	H9	107.549	H5	C1	H6	108.459
H5	C1	H7	108.459	H6	C1	H7	108.676
H8	C2	H9	109.262

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

using model chemistry: QCISD/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: QCISD/cc-pVTZ

States and conformations

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