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	hartrees
Energy at 0K	-229.521803
Energy at 298.15K	-229.527761
HF Energy	-229.521803
Nuclear repulsion energy	124.843586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3016	14.04
2	A'	3081	2949	13.94
3	A'	3073	2941	9.71
4	A'	1507	1443	6.53
5	A'	1495	1431	1.11
6	A'	1418	1357	20.76
7	A'	1381	1321	7.69
8	A'	1252	1199	18.65
9	A'	1147	1098	6.20
10	A'	1048	1003	17.97
11	A'	864	827	2.23
12	A'	509	488	9.96
13	A'	305	292	1.49
14	A"	3158	3023	25.72
15	A"	3129	2994	3.61
16	A"	1484	1421	6.86
17	A"	1282	1227	0.36
18	A"	1152	1103	4.45
19	A"	799	765	1.53
20	A"	222	213	0.34
21	A"	78	74	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	1.482	0.912	0.000
C2	0.000	0.667	0.000
O3	-0.210	-0.762	0.000
O4	-1.476	-1.057	0.000
H5	1.674	1.982	0.000
H6	1.949	0.482	0.883
H7	1.949	0.482	-0.883
H8	-0.492	1.065	-0.885
H9	-0.492	1.065	0.885

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5024	2.3798	3.5537	1.0875	1.0870	1.0870	2.1687	2.1687
C2	1.5024		1.4442	2.2700	2.1285	2.1475	2.1475	1.0878	1.0878
O3	2.3798	1.4442		1.3002	3.3281	2.6430	2.6430	2.0490	2.0490
O4	3.5537	2.2700	1.3002		4.3772	3.8572	3.8572	2.5012	2.5012
H5	1.0875	2.1285	3.3281	4.3772		1.7623	1.7623	2.5128	2.5128
H6	1.0870	2.1475	2.6430	3.8572	1.7623		1.7657	3.0693	2.5089
H7	1.0870	2.1475	2.6430	3.8572	1.7623	1.7657		2.5089	3.0693
H8	2.1687	1.0878	2.0490	2.5012	2.5128	3.0693	2.5089		1.7706
H9	2.1687	1.0878	2.0490	2.5012	2.5128	2.5089	3.0693	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.713	C1	C2	H8	112.730
C1	C2	H9	112.730	C2	C1	H5	109.500
C2	C1	H6	111.042	C2	C1	H7	111.042
C2	O3	O4	111.500	O3	C2	H8	107.208
O3	C2	H9	107.208	H5	C1	H6	108.275
H5	C1	H7	108.275	H6	C1	H7	108.622
H8	C2	H9	108.949

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

using model chemistry: B1B95/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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Number	Element	Mulliken
1	C	-0.354
2	C	-0.027
3	O	-0.039
4	O	-0.180
5	H	0.118
6	H	0.127
7	H	0.127
8	H	0.114
9	H	0.114

	x	y	z	Total
	1.661	2.396	0.000	2.915
CHELPG
AIM
ESP

	x	y	z
x	6.002	0.992	0.000
y	0.992	5.039	0.000
z	0.000	0.000	4.116

<r²>	88.266
(<r²>)^1/2	9.395

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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