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	hartrees
Energy at 0K	-226.542961
Energy at 298.15K
HF Energy	-226.542961
Nuclear repulsion energy	121.404547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3564	3564	0.18
2	A'	3394	3394	0.01
3	A'	3371	3371	0.60
4	A'	1694	1694	3.76
5	A'	1660	1660	1.07
6	A'	1587	1587	2.52
7	A'	1487	1487	11.24
8	A'	1373	1373	38.16
9	A'	1248	1248	2.40
10	A'	1145	1145	0.73
11	A'	976	976	2.13
12	A'	509	509	3.10
13	A'	298	298	0.36
14	A"	3567	3567	0.02
15	A"	3483	3483	1.46
16	A"	1684	1684	3.50
17	A"	1366	1366	0.02
18	A"	1202	1202	6.43
19	A"	860	860	1.56
20	A"	210	210	0.26
21	A"	95i	95i	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.519	0.941	0.000
C2	0.000	0.676	0.000
O3	-0.196	-0.806	0.000
O4	-1.531	-1.061	0.000
H5	1.707	2.020	0.000
H6	1.979	0.500	0.891
H7	1.979	0.500	-0.891
H8	-0.480	1.107	-0.897
H9	-0.480	1.107	0.897

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5415	2.4476	3.6481	1.0957	1.0954	1.0954	2.1973	2.1973
C2	1.5415		1.4946	2.3158	2.1727	2.1778	2.1778	1.1052	1.1052
O3	2.4476	1.4946		1.3589	3.4070	2.6893	2.6893	2.1315	2.1315
O4	3.6481	2.3158	1.3589		4.4700	3.9439	3.9439	2.5713	2.5713
H5	1.0957	2.1727	3.4070	4.4700		1.7827	1.7827	2.5345	2.5345
H6	1.0954	2.1778	2.6893	3.9439	1.7827		1.7815	3.1009	2.5333
H7	1.0954	2.1778	2.6893	3.9439	1.7827	1.7815		2.5333	3.1009
H8	2.1973	1.1052	2.1315	2.5713	2.5345	3.1009	2.5333		1.7950
H9	2.1973	1.1052	2.1315	2.5713	2.5345	2.5333	3.1009	1.7950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.437	C1	C2	H8	111.161
C1	C2	H9	111.161	C2	C1	H5	109.794
C2	C1	H6	110.201	C2	C1	H7	110.201
C2	O3	O4	108.405	O3	C2	H8	109.229
O3	C2	H9	109.229	H5	C1	H6	108.902
H5	C1	H7	108.902	H6	C1	H7	108.808
H8	C2	H9	108.590

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

using model chemistry: M06-2X/STO-3G

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	-0.216
2	C	-0.039
3	O	-0.087
4	O	-0.073
5	H	0.082
6	H	0.084
7	H	0.084
8	H	0.083
9	H	0.083

	x	y	z	Total
	0.837	1.713	0.000	1.907
CHELPG
AIM
ESP

	x	y	z
x	2.948	0.755	0.000
y	0.755	2.426	0.000
z	0.000	0.000	1.767

<r²>	90.550
(<r²>)^1/2	9.516

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

using model chemistry: M06-2X/STO-3G

States and conformations

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