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	hartrees
Energy at 0K	-303.569914
Energy at 298.15K	-303.573931
HF Energy	-303.569914
Nuclear repulsion energy	171.823540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3060	1.16
2	A'	3088	2949	0.36
3	A'	1941	1854	269.20
4	A'	1464	1399	11.23
5	A'	1412	1349	38.23
6	A'	1247	1191	28.51
7	A'	1165	1112	167.24
8	A'	1000	955	40.19
9	A'	759	725	53.38
10	A'	569	544	10.51
11	A'	519	495	14.28
12	A'	339	323	9.71
13	A"	3163	3021	0.24
14	A"	1474	1408	11.65
15	A"	1054	1007	10.42
16	A"	548	523	7.84
17	A"	133	127	1.75
18	A"	121	115	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.438	0.212	0.000
C2	0.000	0.518	0.000
O3	-0.462	1.648	0.000
O4	-0.951	-0.506	0.000
O5	-0.339	-1.740	0.000
H6	1.981	1.150	0.000
H7	1.704	-0.372	0.880
H8	1.704	-0.372	-0.880

	C1	C2	O3	O4	O5	H6	H7	H8
C1		1.4705	2.3815	2.4950	2.6404	1.0837	1.0891	1.0891
C2	1.4705		1.2201	1.3981	2.2841	2.0795	2.1141	2.1141
O3	2.3815	1.2201		2.2088	3.3903	2.4934	3.0892	3.0892
O4	2.4950	1.3981	2.2088		1.3774	3.3678	2.8000	2.8000
O5	2.6404	2.2841	3.3903	1.3774		3.7065	2.6115	2.6115
H6	1.0837	2.0795	2.4934	3.3678	3.7065		1.7798	1.7798
H7	1.0891	2.1141	3.0892	2.8000	2.6115	1.7798		1.7602
H8	1.0891	2.1141	3.0892	2.8000	2.6115	1.7798	1.7602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.271	C1	C2	O4	120.843
C2	C1	H6	108.046	C2	C1	H7	110.486
C2	C1	H8	110.486	C2	O4	O5	110.758
O3	C2	O4	114.886	H6	C1	H7	110.001
H6	C1	H8	110.001	H7	C1	H8	107.827

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

using model chemistry: wB97X-D/TZVP

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	-0.370
2	C	0.257
3	O	-0.249
4	O	0.006
5	O	-0.141
6	H	0.165
7	H	0.166
8	H	0.166

	x	y	z	Total
	2.824	-0.285	0.000	2.838
CHELPG
AIM
ESP

	x	y	z
x	4.800	-0.411	0.000
y	-0.411	6.909	0.000
z	0.000	0.000	3.455

<r²>	103.133
(<r²>)^1/2	10.155

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

using model chemistry: wB97X-D/TZVP

States and conformations

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