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	hartrees
Energy at 0K	-303.682416
Energy at 298.15K	-303.686393
HF Energy	-303.682416
Nuclear repulsion energy	170.864958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3065	2.71
2	A'	3060	2963	0.23
3	A'	1874	1815	220.25
4	A'	1467	1420	10.04
5	A'	1398	1354	26.72
6	A'	1177	1140	89.05
7	A'	1112	1077	56.70
8	A'	976	945	46.33
9	A'	733	709	49.31
10	A'	542	525	11.35
11	A'	491	476	12.44
12	A'	316	306	9.41
13	A"	3124	3025	0.86
14	A"	1472	1425	8.35
15	A"	1043	1010	7.59
16	A"	532	515	5.26
17	A"	152	148	1.55
18	A"	138	133	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	1.440	0.204	0.000
C2	0.000	0.522	0.000
O3	-0.468	1.650	0.000
O4	-0.954	-0.500	0.000
O5	-0.333	-1.739	0.000
H6	1.988	1.139	0.000
H7	1.703	-0.387	0.879
H8	1.703	-0.387	-0.879

	C1	C2	O3	O4	O5	H6	H7	H8
C1		1.4748	2.3938	2.4949	2.6303	1.0846	1.0911	1.0911
C2	1.4748		1.2204	1.3984	2.2862	2.0819	2.1214	2.1214
O3	2.3938	1.2204		2.2043	3.3917	2.5087	3.1036	3.1036
O4	2.4949	1.3984	2.2043		1.3857	3.3681	2.8009	2.8009
O5	2.6303	2.2862	3.3917	1.3857		3.6981	2.5980	2.5980
H6	1.0846	2.0819	2.5087	3.3681	3.6981		1.7838	1.7838
H7	1.0911	2.1214	3.1036	2.8009	2.5980	1.7838		1.7582
H8	1.0911	2.1214	3.1036	2.8009	2.5980	1.7838	1.7582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	125.020	C1	C2	O4	120.506
C2	C1	H6	107.896	C2	C1	H7	110.648
C2	C1	H8	110.648	C2	O4	O5	110.404
O3	C2	O4	114.474	H6	C1	H7	110.153
H6	C1	H8	110.153	H7	C1	H8	107.358

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

using model chemistry: TPSSh/cc-pVTZ

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	-0.226
2	C	0.272
3	O	-0.214
4	O	-0.008
5	O	-0.148
6	H	0.103
7	H	0.110
8	H	0.110

	x	y	z	Total
	2.588	-0.258	0.000	2.601
CHELPG
AIM
ESP

	x	y	z
x	5.106	-0.308	0.000
y	-0.308	7.014	0.000
z	0.000	0.000	3.533

<r²>	103.598
(<r²>)^1/2	10.178

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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