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	hartrees
Energy at 0K	-229.536660
Energy at 298.15K	-229.542637
HF Energy	-229.536660
Nuclear repulsion energy	124.539560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3013	15.77
2	A'	3080	2947	14.80
3	A'	3070	2937	10.72
4	A'	1511	1446	7.28
5	A'	1500	1435	1.23
6	A'	1425	1364	25.41
7	A'	1385	1325	5.11
8	A'	1248	1194	20.71
9	A'	1151	1101	6.81
10	A'	1047	1002	17.64
11	A'	867	829	2.28
12	A'	516	494	10.13
13	A'	309	296	1.71
14	A"	3158	3021	29.94
15	A"	3130	2995	4.15
16	A"	1485	1421	8.25
17	A"	1286	1231	0.42
18	A"	1157	1107	5.55
19	A"	806	771	1.72
20	A"	225	215	0.37
21	A"	80	76	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	1.488	0.910	0.000
C2	0.000	0.672	0.000
O3	-0.213	-0.761	0.000
O4	-1.479	-1.060	0.000
H5	1.688	1.983	0.000
H6	1.953	0.475	0.886
H7	1.953	0.475	-0.886
H8	-0.492	1.072	-0.889
H9	-0.492	1.072	0.889

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5067	2.3841	3.5616	1.0915	1.0909	1.0909	2.1757	2.1757
C2	1.5067		1.4482	2.2776	2.1374	2.1534	2.1534	1.0916	1.0916
O3	2.3841	1.4482		1.3012	3.3379	2.6463	2.6463	2.0558	2.0558
O4	3.5616	2.2776	1.3012		4.3922	3.8628	3.8628	2.5121	2.5121
H5	1.0915	2.1374	3.3379	4.3922		1.7688	1.7688	2.5239	2.5239
H6	1.0909	2.1534	2.6463	3.8628	1.7688		1.7713	3.0790	2.5164
H7	1.0909	2.1534	2.6463	3.8628	1.7688	1.7713		2.5164	3.0790
H8	2.1757	1.0916	2.0558	2.5121	2.5239	3.0790	2.5164		1.7774
H9	2.1757	1.0916	2.0558	2.5121	2.5239	2.5164	3.0790	1.7774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.557	C1	C2	H8	112.749
C1	C2	H9	112.749	C2	C1	H5	109.664
C2	C1	H6	110.979	C2	C1	H7	110.979
C2	O3	O4	111.757	O3	C2	H8	107.242
O3	C2	H9	107.242	H5	C1	H6	108.290
H5	C1	H7	108.290	H6	C1	H7	108.556
H8	C2	H9	108.998

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

using model chemistry: mPW1PW91/6-311G**

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	-0.366
2	C	-0.040
3	O	-0.140
4	O	-0.154
5	H	0.134
6	H	0.140
7	H	0.140
8	H	0.142
9	H	0.142

	x	y	z	Total
	1.592	2.449	0.000	2.921
CHELPG
AIM
ESP

	x	y	z
x	5.633	0.970	0.000
y	0.970	4.649	0.000
z	0.000	0.000	3.803

<r²>	88.626
(<r²>)^1/2	9.414

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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