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	hartrees
Energy at 0K	-229.453681
Energy at 298.15K	-229.459611
HF Energy	-229.453681
Nuclear repulsion energy	123.998166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3024	13.78
2	A'	3078	2950	14.84
3	A'	3070	2942	9.76
4	A'	1514	1451	5.47
5	A'	1502	1439	0.95
6	A'	1425	1366	20.75
7	A'	1377	1320	10.62
8	A'	1241	1189	14.68
9	A'	1145	1098	7.25
10	A'	1038	995	16.00
11	A'	857	821	1.78
12	A'	509	488	9.92
13	A'	306	293	1.33
14	A"	3163	3031	25.35
15	A"	3133	3002	6.95
16	A"	1492	1430	6.89
17	A"	1276	1223	0.07
18	A"	1150	1103	4.76
19	A"	803	769	1.92
20	A"	224	214	0.34
21	A"	73	70	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	1.492	0.915	0.000
C2	0.000	0.673	0.000
O3	-0.209	-0.767	0.000
O4	-1.488	-1.062	0.000
H5	1.689	1.991	0.000
H6	1.960	0.481	0.887
H7	1.960	0.481	-0.887
H8	-0.494	1.074	-0.890
H9	-0.494	1.074	0.890

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5113	2.3921	3.5754	1.0938	1.0933	1.0933	2.1816	2.1816
C2	1.5113		1.4547	2.2847	2.1428	2.1601	2.1601	1.0942	1.0942
O3	2.3921	1.4547		1.3121	3.3481	2.6554	2.6554	2.0646	2.0646
O4	3.5754	2.2847	1.3121		4.4057	3.8800	3.8800	2.5180	2.5180
H5	1.0938	2.1428	3.3481	4.4057		1.7721	1.7721	2.5296	2.5296
H6	1.0933	2.1601	2.6554	3.8800	1.7721		1.7749	3.0875	2.5244
H7	1.0933	2.1601	2.6554	3.8800	1.7721	1.7749		2.5244	3.0875
H8	2.1816	1.0942	2.0646	2.5180	2.5296	3.0875	2.5244		1.7804
H9	2.1816	1.0942	2.0646	2.5180	2.5296	2.5244	3.0875	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.501	C1	C2	H8	112.735
C1	C2	H9	112.735	C2	C1	H5	109.645
C2	C1	H6	111.051	C2	C1	H7	111.051
C2	O3	O4	111.232	O3	C2	H8	107.350
O3	C2	H9	107.350	H5	C1	H6	108.239
H5	C1	H7	108.239	H6	C1	H7	108.528
H8	C2	H9	108.883

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

using model chemistry: B3PW91/6-31G**

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	-0.426
2	C	0.003
3	O	-0.177
4	O	-0.169
5	H	0.148
6	H	0.157
7	H	0.157
8	H	0.153
9	H	0.153

	x	y	z	Total
	1.610	2.442	0.000	2.925
CHELPG
AIM
ESP

	x	y	z
x	5.381	0.962	0.000
y	0.962	4.505	0.000
z	0.000	0.000	3.708

<r²>	88.967
(<r²>)^1/2	9.432

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

using model chemistry: B3PW91/6-31G**

States and conformations

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