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	hartrees
Energy at 0K	-303.502326
Energy at 298.15K	-303.506185
HF Energy	-303.502326
Nuclear repulsion energy	169.925644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	3076	2.65
2	A'	3010	2971	0.35
3	A'	1845	1821	227.73
4	A'	1430	1412	10.79
5	A'	1363	1345	27.64
6	A'	1144	1129	78.84
7	A'	1074	1060	36.26
8	A'	944	931	40.58
9	A'	685	676	44.53
10	A'	505	498	26.22
11	A'	482	475	8.23
12	A'	312	308	10.38
13	A"	3074	3034	0.65
14	A"	1433	1414	9.18
15	A"	1011	998	7.67
16	A"	516	509	5.16
17	A"	147	145	1.52
18	A"	133	131	0.88

Atom	x (Å)	y (Å)	z (Å)
C1	1.456	0.247	0.000
C2	0.000	0.583	0.000
O3	-0.542	1.642	0.000
O4	-0.915	-0.573	0.000
O5	-0.314	-1.751	0.000
H6	2.019	1.180	0.000
H7	1.707	-0.355	0.877
H8	1.707	-0.355	-0.877

	C1	C2	O3	O4	O5	H6	H7	H8
C1		1.4946	2.4368	2.5093	2.6698	1.0892	1.0930	1.0930
C2	1.4946		1.1896	1.4739	2.3546	2.1053	2.1357	2.1357
O3	2.4368	1.1896		2.2456	3.4001	2.6021	3.1324	3.1324
O4	2.5093	1.4739	2.2456		1.3225	3.4176	2.7731	2.7731
O5	2.6698	2.3546	3.4001	1.3225		3.7461	2.6079	2.6079
H6	1.0892	2.1053	2.6021	3.4176	3.7461		1.7954	1.7954
H7	1.0930	2.1357	3.1324	2.7731	2.6079	1.7954		1.7543
H8	1.0930	2.1357	3.1324	2.7731	2.6079	1.7954	1.7543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	125.180	C1	C2	O4	120.991
C2	C1	H6	108.180	C2	C1	H7	110.717
C2	C1	H8	110.717	C2	O4	O5	111.838
O3	C2	O4	113.829	H6	C1	H7	110.039
H6	C1	H8	110.039	H7	C1	H8	107.157

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.285
2	C	0.889
3	O	-0.622
4	O	-0.241
5	O	-0.218
6	H	0.149
7	H	0.164
8	H	0.164

	x	y	z	Total
	2.733	-0.007	0.000	2.733
CHELPG
AIM
ESP

	x	y	z
x	5.948	-0.211	0.000
y	-0.211	7.837	0.000
z	0.000	0.000	4.131

<r²>	105.119
(<r²>)^1/2	10.253

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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