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	hartrees
Energy at 0K	-229.144620
Energy at 298.15K	-229.150673
HF Energy	-228.331927
Nuclear repulsion energy	124.869069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	2951	15.60
2	A'	3102	2897	14.30
3	A'	3078	2874	9.72
4	A'	1539	1437	4.81
5	A'	1522	1421	1.98
6	A'	1447	1351	18.19
7	A'	1410	1316	2.70
8	A'	1259	1176	112.07
9	A'	1173	1095	12.05
10	A'	1076	1005	15.07
11	A'	894	834	2.88
12	A'	524	490	9.21
13	A'	316	295	1.20
14	A"	3171	2961	30.40
15	A"	3149	2940	0.27
16	A"	1508	1408	5.73
17	A"	1306	1219	0.42
18	A"	1186	1107	4.30
19	A"	818	764	0.64
20	A"	236	220	0.47
21	A"	88	82	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	1.494	0.892	0.000
C2	0.000	0.667	0.000
O3	-0.216	-0.761	0.000
O4	-1.485	-1.035	0.000
H5	1.701	1.961	0.000
H6	1.951	0.452	0.884
H7	1.951	0.452	-0.884
H8	-0.479	1.075	-0.887
H9	-0.479	1.075	0.887

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5108	2.3786	3.5478	1.0889	1.0885	1.0885	2.1712	2.1712
C2	1.5108		1.4441	2.2588	2.1375	2.1530	2.1530	1.0880	1.0880
O3	2.3786	1.4441		1.2975	3.3297	2.6367	2.6367	2.0561	2.0561
O4	3.5478	2.2588	1.2975		4.3737	3.8470	3.8470	2.5006	2.5006
H5	1.0889	2.1375	3.3297	4.3737		1.7668	1.7668	2.5153	2.5153
H6	1.0885	2.1530	2.6367	3.8470	1.7668		1.7684	3.0715	2.5092
H7	1.0885	2.1530	2.6367	3.8470	1.7668	1.7684		2.5092	3.0715
H8	2.1712	1.0880	2.0561	2.5006	2.5153	3.0715	2.5092		1.7745
H9	2.1712	1.0880	2.0561	2.5006	2.5153	2.5092	3.0715	1.7745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.197	C1	C2	H8	112.314
C1	C2	H9	112.314	C2	C1	H5	109.553
C2	C1	H6	110.809	C2	C1	H7	110.809
C2	O3	O4	110.841	O3	C2	H8	107.757
O3	C2	H9	107.757	H5	C1	H6	108.480
H5	C1	H7	108.480	H6	C1	H7	108.646
H8	C2	H9	109.279

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

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

States and conformations

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