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	hartrees
Energy at 0K	-228.261299
Energy at 298.15K	-228.267514
HF Energy	-228.261299
Nuclear repulsion energy	125.328486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3273	2972	31.43
2	A'	3216	2920	22.86
3	A'	3192	2898	21.72
4	A'	1626	1476	3.09
5	A'	1600	1453	2.00
6	A'	1546	1404	26.46
7	A'	1496	1358	5.18
8	A'	1271	1154	94.77
9	A'	1249	1134	18.35
10	A'	1128	1024	16.32
11	A'	954	866	7.15
12	A'	552	501	7.63
13	A'	334	303	1.10
14	A"	3286	2984	60.85
15	A"	3261	2961	3.42
16	A"	1579	1434	5.33
17	A"	1386	1258	0.88
18	A"	1267	1150	6.33
19	A"	871	791	0.39
20	A"	260	236	0.74
21	A"	104	94	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.494	0.882	0.000
C2	0.000	0.658	0.000
O3	-0.220	-0.749	0.000
O4	-1.484	-1.029	0.000
H5	1.706	1.952	0.000
H6	1.952	0.438	0.885
H7	1.952	0.438	-0.885
H8	-0.473	1.080	-0.887
H9	-0.473	1.080	0.887

	C1	C2	O3	O4	H5	H6	H7	H8	H9
C1		1.5112	2.3662	3.5382	1.0913	1.0908	1.0908	2.1673	2.1673
C2	1.5112		1.4237	2.2462	2.1417	2.1546	2.1546	1.0902	1.0902
O3	2.3662	1.4237		1.2941	3.3177	2.6287	2.6287	2.0484	2.0484
O4	3.5382	2.2462	1.2941		4.3659	3.8391	3.8391	2.5010	2.5010
H5	1.0913	2.1417	3.3177	4.3659		1.7714	1.7714	2.5092	2.5092
H6	1.0908	2.1546	2.6287	3.8391	1.7714		1.7701	3.0715	2.5090
H7	1.0908	2.1546	2.6287	3.8391	1.7714	1.7701		2.5090	3.0715
H8	2.1673	1.0902	2.0484	2.5010	2.5092	3.0715	2.5090		1.7733
H9	2.1673	1.0902	2.0484	2.5010	2.5092	2.5090	3.0715	1.7733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.421	C1	C2	H8	111.825
C1	C2	H9	111.825	C2	C1	H5	109.708
C2	C1	H6	110.767	C2	C1	H7	110.767
C2	O3	O4	111.383	O3	C2	H8	108.409
O3	C2	H9	108.409	H5	C1	H6	108.539
H5	C1	H7	108.539	H6	C1	H7	108.457
H8	C2	H9	108.834

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

using model chemistry: HF/cc-pVDZ

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	-0.080
2	C	0.185
3	O	-0.260
4	O	-0.067
5	H	0.041
6	H	0.051
7	H	0.051
8	H	0.040
9	H	0.040

	x	y	z	Total
	1.072	2.248	0.000	2.490
CHELPG
AIM
ESP

	x	y	z
x	5.045	0.724	0.000
y	0.724	4.120	0.000
z	0.000	0.000	3.595

<r²>	87.587
(<r²>)^1/2	9.359

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

using model chemistry: HF/cc-pVDZ

States and conformations

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