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	hartrees
Energy at 0K	-301.724841
Energy at 298.15K	-301.728667
HF Energy	-301.724841
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3090	3.29
2	A'	3042	2990	0.59
3	A'	1788	1757	129.42
4	A'	1488	1463	10.92
5	A'	1418	1394	48.24
6	A'	1132	1113	80.54
7	A'	1038	1021	8.95
8	A'	913	898	61.74
9	A'	651	640	52.42
10	A'	475	467	11.67
11	A'	456	448	5.81
12	A'	333	327	9.79
13	A"	3103	3050	0.23
14	A"	1505	1479	13.34
15	A"	1058	1040	12.27
16	A"	533	524	3.13
17	A"	160	158	0.88
18	A"	121	119	0.99

Atom	x (Å)	y (Å)	z (Å)
C1	1.445	0.203	0.000
C2	0.000	0.613	0.000
O3	-0.526	1.709	0.000
O4	-0.963	-0.552	0.000
O5	-0.267	-1.804	0.000
H6	2.061	1.107	0.000
H7	1.659	-0.416	0.881
H8	1.659	-0.416	-0.881

	C1	C2	O3	O4	O5	H6	H7	H8
C1		1.5020	2.4805	2.5231	2.6376	1.0939	1.0973	1.0973
C2	1.5020		1.2156	1.5112	2.4315	2.1191	2.1418	2.1418
O3	2.4805	1.2156		2.3025	3.5223	2.6560	3.1726	3.1726
O4	2.5231	1.5112	2.3025		1.4324	3.4486	2.7696	2.7696
O5	2.6376	2.4315	3.5223	1.4324		3.7269	2.5327	2.5327
H6	1.0939	2.1191	2.6560	3.4486	3.7269		1.8038	1.8038
H7	1.0973	2.1418	3.1726	2.7696	2.5327	1.8038		1.7615
H8	1.0973	2.1418	3.1726	2.7696	2.5327	1.8038	1.7615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.371	C1	C2	O4	118.958
C2	C1	H6	107.769	C2	C1	H7	111.297
C2	C1	H8	111.297	C2	O4	O5	110.806
O3	C2	O4	114.671	H6	C1	H7	109.966
H6	C1	H8	109.966	H7	C1	H8	106.560

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

using model chemistry: B97D3/3-21G

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	-0.675
2	C	0.599
3	O	-0.395
4	O	-0.201
5	O	-0.095
6	H	0.243
7	H	0.263
8	H	0.263

	x	y	z	Total
	2.670	-0.135	0.000	2.673
CHELPG
AIM
ESP

	x	y	z
x	3.993	-0.364	0.000
y	-0.364	6.332	0.000
z	0.000	0.000	2.466

<r²>	107.883
(<r²>)^1/2	10.387

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

using model chemistry: B97D3/3-21G

States and conformations

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