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	hartrees
Energy at 0K	-303.473094
Energy at 298.15K	-303.477133
HF Energy	-303.473094
Nuclear repulsion energy	171.491754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3065	1.21
2	A'	3094	2948	0.28
3	A'	1939	1847	271.51
4	A'	1465	1396	10.92
5	A'	1414	1347	39.29
6	A'	1260	1200	21.21
7	A'	1176	1120	184.03
8	A'	1006	958	33.08
9	A'	770	734	51.00
10	A'	574	547	7.93
11	A'	513	488	14.62
12	A'	337	321	9.39
13	A"	3176	3025	0.12
14	A"	1478	1408	12.08
15	A"	1052	1002	10.20
16	A"	545	519	7.28
17	A"	140	134	1.52
18	A"	127	121	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	1.440	0.206	0.000
C2	0.000	0.518	0.000
O3	-0.462	1.650	0.000
O4	-0.954	-0.505	0.000
O5	-0.339	-1.736	0.000
H6	1.987	1.144	0.000
H7	1.704	-0.380	0.882
H8	1.704	-0.380	-0.882

	C1	C2	O3	O4	O5	H6	H7	H8
C1		1.4737	2.3883	2.4975	2.6346	1.0856	1.0910	1.0910
C2	1.4737		1.2229	1.3985	2.2795	2.0835	2.1184	2.1184
O3	2.3883	1.2229		2.2106	3.3885	2.5008	3.0969	3.0969
O4	2.4975	1.3985	2.2106		1.3758	3.3717	2.8031	2.8031
O5	2.6346	2.2795	3.3885	1.3758		3.7026	2.6064	2.6064
H6	1.0856	2.0835	2.5008	3.3717	3.7026		1.7833	1.7833
H7	1.0910	2.1184	3.0969	2.8031	2.6064	1.7833		1.7631
H8	1.0910	2.1184	3.0969	2.8031	2.6064	1.7833	1.7631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.401	C1	C2	O4	120.786
C2	C1	H6	108.030	C2	C1	H7	110.486
C2	C1	H8	110.486	C2	O4	O5	110.492
O3	C2	O4	114.813	H6	C1	H7	110.021
H6	C1	H8	110.021	H7	C1	H8	107.803

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

using model chemistry: wB97X-D/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	-0.410
2	C	0.344
3	O	-0.356
4	O	-0.073
5	O	-0.130
6	H	0.204
7	H	0.211
8	H	0.211

	x	y	z	Total
	2.879	-0.368	0.000	2.902
CHELPG
AIM
ESP

	x	y	z
x	5.026	-0.423	0.000
y	-0.423	7.184	0.000
z	0.000	0.000	3.598

<r²>	103.445
(<r²>)^1/2	10.171

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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