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	hartrees
Energy at 0K	-229.437245
Energy at 298.15K	-229.443278
HF Energy	-229.437245
Nuclear repulsion energy	124.458117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3011	11.75
2	A'	3096	2948	12.79
3	A'	3076	2929	9.06
4	A'	1514	1441	7.10
5	A'	1503	1431	1.98
6	A'	1433	1365	25.11
7	A'	1383	1316	6.89
8	A'	1306	1243	29.61
9	A'	1158	1102	10.28
10	A'	1064	1013	18.07
11	A'	883	841	2.38
12	A'	526	501	10.01
13	A'	320	305	1.72
14	A"	3170	3019	23.09
15	A"	3149	2999	1.19
16	A"	1494	1423	8.19
17	A"	1279	1218	0.43
18	A"	1158	1102	5.21
19	A"	796	758	0.80
20	A"	226	215	0.40
21	A"	102	97	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	1.496	0.898	0.000
C2	0.000	0.675	0.000
O3	-0.216	-0.757	0.000
O4	-1.485	-1.051	0.000
H5	1.705	1.971	0.000
H6	1.953	0.456	0.888
H7	1.953	0.456	-0.888
H8	-0.489	1.074	-0.892
H9	-0.489	1.074	0.892

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5124	2.3818	3.5615	1.0928	1.0925	1.0925	2.1833	2.1833
C2	1.5124		1.4483	2.2766	2.1421	2.1569	2.1569	1.0933	1.0933
O3	2.3818	1.4483		1.3020	3.3372	2.6400	2.6400	2.0559	2.0559
O4	3.5615	2.2766	1.3020		4.3942	3.8577	3.8577	2.5112	2.5112
H5	1.0928	2.1421	3.3372	4.3942		1.7732	1.7732	2.5328	2.5328
H6	1.0925	2.1569	2.6400	3.8577	1.7732		1.7759	3.0851	2.5196
H7	1.0925	2.1569	2.6400	3.8577	1.7732	1.7759		2.5196	3.0851
H8	2.1833	1.0933	2.0559	2.5112	2.5328	3.0851	2.5196		1.7846
H9	2.1833	1.0933	2.0559	2.5112	2.5328	2.5196	3.0851	1.7846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.103	C1	C2	H8	112.851
C1	C2	H9	112.851	C2	C1	H5	109.565
C2	C1	H6	110.762	C2	C1	H7	110.762
C2	O3	O4	111.632	O3	C2	H8	107.149
O3	C2	H9	107.149	H5	C1	H6	108.473
H5	C1	H7	108.473	H6	C1	H7	108.743
H8	C2	H9	109.393

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

using model chemistry: M06-2X/6-31+G**

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	-0.515
2	C	-0.120
3	O	-0.072
4	O	-0.183
5	H	0.173
6	H	0.182
7	H	0.182
8	H	0.176
9	H	0.176

	x	y	z	Total
	1.752	2.634	0.000	3.163
CHELPG
AIM
ESP

	x	y	z
x	6.041	0.957	0.000
y	0.957	5.007	0.000
z	0.000	0.000	4.156

<r²>	88.930
(<r²>)^1/2	9.430

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

using model chemistry: M06-2X/6-31+G**

States and conformations

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