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	hartrees
Energy at 0K	-303.540253
Energy at 298.15K	-303.544337
HF Energy	-303.540253
Nuclear repulsion energy	171.911831

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3058	1.64
2	A'	3082	2948	0.35
3	A'	1952	1867	261.21
4	A'	1462	1399	11.13
5	A'	1406	1345	41.54
6	A'	1255	1200	22.73
7	A'	1170	1119	167.46
8	A'	1002	959	36.94
9	A'	764	731	50.16
10	A'	572	547	9.04
11	A'	515	493	15.09
12	A'	345	330	9.65
13	A"	3158	3021	0.53
14	A"	1474	1410	11.39
15	A"	1051	1006	12.01
16	A"	552	528	6.77
17	A"	159	152	0.25
18	A"	128	123	1.55

Atom	x (Å)	y (Å)	z (Å)
C1	1.437	0.203	0.000
C2	0.000	0.519	0.000
O3	-0.455	1.651	0.000
O4	-0.954	-0.503	0.000
O5	-0.342	-1.736	0.000
H6	1.985	1.139	0.000
H7	1.697	-0.383	0.881
H8	1.697	-0.383	-0.881

	C1	C2	O3	O4	O5	H6	H7	H8
C1		1.4713	2.3821	2.4930	2.6318	1.0844	1.0898	1.0898
C2	1.4713		1.2195	1.3981	2.2815	2.0796	2.1144	2.1144
O3	2.3821	1.2195		2.2108	3.3892	2.4931	3.0894	3.0894
O4	2.4930	1.3981	2.2108		1.3772	3.3665	2.7961	2.7961
O5	2.6318	2.2815	3.3892	1.3772		3.6989	2.6007	2.6007
H6	1.0844	2.0796	2.4931	3.3665	3.6989		1.7821	1.7821
H7	1.0898	2.1144	3.0894	2.7961	2.6007	1.7821		1.7617
H8	1.0898	2.1144	3.0894	2.7961	2.6007	1.7821	1.7617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.298	C1	C2	O4	120.618
C2	C1	H6	107.967	C2	C1	H7	110.413
C2	C1	H8	110.413	C2	O4	O5	110.584
O3	C2	O4	115.084	H6	C1	H7	110.100
H6	C1	H8	110.100	H7	C1	H8	107.856

All results from a given calculation for CH₃C(O)OO (acetyl peroxy radical)

using model chemistry: wB97X-D/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	-0.363
2	C	0.357
3	O	-0.258
4	O	-0.106
5	O	-0.127
6	H	0.162
7	H	0.167
8	H	0.167

	x	y	z	Total
	2.700	-0.273	0.000	2.713
CHELPG
AIM
ESP

	x	y	z
x	4.417	-0.386	0.000
y	-0.386	6.356	0.000
z	0.000	0.000	3.107

<r²>	102.828
(<r²>)^1/2	10.140

All results from a given calculation for CH3C(O)OO (acetyl peroxy radical)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for CH₃C(O)OO (acetyl peroxy radical)