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	hartrees
Energy at 0K	-302.060519
Energy at 298.15K	-302.064889
HF Energy	-302.060519
Nuclear repulsion energy	173.816682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3314	3011	4.37
2	A'	3210	2917	0.81
3	A'	2070	1881	371.95
4	A'	1587	1442	9.05
5	A'	1538	1398	27.94
6	A'	1321	1200	226.68
7	A'	1278	1161	97.37
8	A'	1108	1007	47.84
9	A'	852	774	28.71
10	A'	637	579	0.69
11	A'	564	513	20.09
12	A'	360	327	7.11
13	A"	3279	2979	5.30
14	A"	1599	1452	9.15
15	A"	1162	1055	10.87
16	A"	613	557	16.89
17	A"	199	181	0.00
18	A"	136	123	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	1.453	0.164	0.000
C2	0.000	0.541	0.000
O3	-0.440	1.622	0.000
O4	-0.924	-0.492	0.000
O5	-0.403	-1.688	0.000
H6	2.020	1.081	0.000
H7	1.694	-0.424	0.875
H8	1.694	-0.424	-0.875

	C1	C2	O3	O4	O5	H6	H7	H8
C1		1.5011	2.3889	2.4655	2.6218	1.0782	1.0815	1.0815
C2	1.5011		1.1667	1.3856	2.2651	2.0913	2.1371	2.1371
O3	2.3889	1.1667		2.1683	3.3100	2.5189	3.0830	3.0830
O4	2.4655	1.3856	2.1683		1.3047	3.3378	2.7607	2.7607
O5	2.6218	2.2651	3.3100	1.3047		3.6795	2.5995	2.5995
H6	1.0782	2.0913	2.5189	3.3378	3.6795		1.7714	1.7714
H7	1.0815	2.1371	3.0830	2.7607	2.5995	1.7714		1.7492
H8	1.0815	2.1371	3.0830	2.7607	2.5995	1.7714	1.7492

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.679	C1	C2	O4	117.263
C2	C1	H6	107.213	C2	C1	H7	110.634
C2	C1	H8	110.634	C2	O4	O5	114.664
O3	C2	O4	116.058	H6	C1	H7	110.217
H6	C1	H8	110.217	H7	C1	H8	107.940

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

using model chemistry: HF/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	-0.218
2	C	0.338
3	O	-0.356
4	O	-0.088
5	O	-0.048
6	H	0.133
7	H	0.120
8	H	0.120

	x	y	z	Total
	2.976	-1.299	0.000	3.247
CHELPG
AIM
ESP

	x	y	z
x	4.230	-0.381	0.000
y	-0.381	6.021	0.000
z	0.000	0.000	3.281

<r²>	101.326
(<r²>)^1/2	10.066

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

using model chemistry: HF/TZVP

States and conformations

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