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	hartrees
Energy at 0K	-228.180511
Energy at 298.15K	-228.186398
HF Energy	-228.180511
Nuclear repulsion energy	121.437732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3038	11.29
2	A'	3121	2986	9.06
3	A'	3098	2964	6.47
4	A'	1569	1501	9.62
5	A'	1558	1491	3.35
6	A'	1464	1400	18.08
7	A'	1382	1322	15.04
8	A'	1155	1105	8.64
9	A'	1136	1087	34.34
10	A'	1029	985	13.45
11	A'	853	816	1.72
12	A'	473	452	9.84
13	A'	284	272	0.84
14	A"	3194	3056	26.14
15	A"	3168	3031	0.48
16	A"	1549	1482	9.70
17	A"	1305	1248	0.53
18	A"	1156	1106	4.99
19	A"	842	806	3.49
20	A"	216	206	0.44
21	A"	76	73	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.495	0.939	0.000
C2	0.000	0.686	0.000
O3	-0.161	-0.794	0.000
O4	-1.537	-1.069	0.000
H5	1.693	2.013	0.000
H6	1.952	0.497	0.887
H7	1.952	0.497	-0.887
H8	-0.491	1.073	-0.892
H9	-0.491	1.073	0.892

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5164	2.3973	3.6367	1.0920	1.0910	1.0910	2.1815	2.1815
C2	1.5164		1.4892	2.3329	2.1507	2.1520	2.1520	1.0895	1.0895
O3	2.3973	1.4892		1.4034	3.3640	2.6297	2.6297	2.0961	2.0961
O4	3.6367	2.3329	1.4034		4.4641	3.9253	3.9253	2.5453	2.5453
H5	1.0920	2.1507	3.3640	4.4641		1.7755	1.7755	2.5392	2.5392
H6	1.0910	2.1520	2.6297	3.9253	1.7755		1.7731	3.0763	2.5100
H7	1.0910	2.1520	2.6297	3.9253	1.7755	1.7731		2.5100	3.0763
H8	2.1815	1.0895	2.0961	2.5453	2.5392	3.0763	2.5100		1.7842
H9	2.1815	1.0895	2.0961	2.5453	2.5392	2.5100	3.0763	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	105.799	C1	C2	H8	112.656
C1	C2	H9	112.656	C2	C1	H5	110.024
C2	C1	H6	110.184	C2	C1	H7	110.184
C2	O3	O4	107.471	O3	C2	H8	107.738
O3	C2	H9	107.738	H5	C1	H6	108.852
H5	C1	H7	108.852	H6	C1	H7	108.708
H8	C2	H9	109.935

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

using model chemistry: B1B95/3-21G

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	-0.647
2	C	-0.189
3	O	-0.233
4	O	-0.112
5	H	0.224
6	H	0.237
7	H	0.237
8	H	0.241
9	H	0.241

	x	y	z	Total
	1.281	2.534	0.000	2.839
CHELPG
AIM
ESP

	x	y	z
x	5.087	1.026	0.000
y	1.026	4.017	0.000
z	0.000	0.000	3.234

<r²>	90.868
(<r²>)^1/2	9.532

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

using model chemistry: B1B95/3-21G

States and conformations

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