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	hartrees
Energy at 0K	-228.362050
Energy at 298.15K	-228.367886
HF Energy	-228.362050
Nuclear repulsion energy	124.579391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3100	3042	4.50
2	A'	3007	2951	5.83
3	A'	2989	2933	9.09
4	A'	1448	1421	8.97
5	A'	1429	1402	1.91
6	A'	1365	1340	31.31
7	A'	1310	1286	3.77
8	A'	1237	1214	6.49
9	A'	1121	1100	3.26
10	A'	1033	1014	10.35
11	A'	831	816	0.23
12	A'	509	500	10.39
13	A'	296	291	1.40
14	A"	3099	3041	8.42
15	A"	3043	2986	7.53
16	A"	1426	1399	10.09
17	A"	1217	1194	0.02
18	A"	1097	1077	5.02
19	A"	767	752	3.98
20	A"	209	205	0.23
21	A"	67	66	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	1.475	0.914	0.000
C2	0.000	0.666	0.000
O3	-0.201	-0.761	0.000
O4	-1.474	-1.060	0.000
H5	1.676	1.997	0.000
H6	1.950	0.479	0.893
H7	1.950	0.479	-0.893
H8	-0.511	1.065	-0.895
H9	-0.511	1.065	0.895

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.4955	2.3702	3.5484	1.1011	1.1014	1.1014	2.1833	2.1833
C2	1.4955		1.4418	2.2696	2.1397	2.1528	2.1528	1.1049	1.1049
O3	2.3702	1.4418		1.3068	3.3364	2.6388	2.6388	2.0573	2.0573
O4	3.5484	2.2696	1.3068		4.3889	3.8581	3.8581	2.4985	2.4985
H5	1.1011	2.1397	3.3364	4.3889		1.7827	1.7827	2.5398	2.5398
H6	1.1014	2.1528	2.6388	3.8581	1.7827		1.7862	3.0978	2.5297
H7	1.1014	2.1528	2.6388	3.8581	1.7827	1.7862		2.5297	3.0978
H8	2.1833	1.1049	2.0573	2.4985	2.5398	3.0978	2.5297		1.7896
H9	2.1833	1.1049	2.0573	2.4985	2.5398	2.5297	3.0978	1.7896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.580	C1	C2	H8	113.343
C1	C2	H9	113.343	C2	C1	H5	110.057
C2	C1	H6	111.079	C2	C1	H7	111.079
C2	O3	O4	111.231	O3	C2	H8	107.021
O3	C2	H9	107.021	H5	C1	H6	108.079
H5	C1	H7	108.079	H6	C1	H7	108.361
H8	C2	H9	108.162

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

using model chemistry: LSDA/6-31G**

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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Number	Element	Mulliken
1	C	-0.465
2	C	-0.054
3	O	-0.121
4	O	-0.194
5	H	0.162
6	H	0.170
7	H	0.170
8	H	0.166
9	H	0.166

	x	y	z	Total
	1.760	2.446	0.000	3.014
CHELPG
AIM
ESP

	x	y	z
x	5.429	0.971	0.000
y	0.971	4.667	0.000
z	0.000	0.000	3.811

<r²>	88.172
(<r²>)^1/2	9.390

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

using model chemistry: LSDA/6-31G**

States and conformations

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