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	hartrees
Energy at 0K	-303.581202
Energy at 298.15K	-303.585157
HF Energy	-303.581202
Nuclear repulsion energy	170.181888

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3192	3073	2.24
2	A'	3078	2963	0.22
3	A'	1877	1806	232.21
4	A'	1476	1420	10.64
5	A'	1407	1354	27.94
6	A'	1178	1134	93.61
7	A'	1115	1073	60.94
8	A'	979	943	46.20
9	A'	733	705	53.91
10	A'	541	521	11.76
11	A'	489	470	12.14
12	A'	316	304	9.37
13	A"	3151	3033	0.53
14	A"	1481	1426	10.04
15	A"	1043	1003	7.06
16	A"	528	508	6.16
17	A"	153	147	1.59
18	A"	139	134	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	1.447	0.210	0.000
C2	0.000	0.524	0.000
O3	-0.478	1.650	0.000
O4	-0.953	-0.504	0.000
O5	-0.333	-1.746	0.000
H6	1.993	1.151	0.000
H7	1.716	-0.379	0.881
H8	1.716	-0.379	-0.881

	C1	C2	O3	O4	O5	H6	H7	H8
C1		1.4808	2.4041	2.5041	2.6447	1.0869	1.0934	1.0934
C2	1.4808		1.2235	1.4016	2.2937	2.0889	2.1296	2.1296
O3	2.4041	1.2235		2.2060	3.3988	2.5208	3.1156	3.1156
O4	2.5041	1.4016	2.2060		1.3875	3.3784	2.8129	2.8129
O5	2.6447	2.2937	3.3988	1.3875		3.7142	2.6152	2.6152
H6	1.0869	2.0889	2.5208	3.3784	3.7142		1.7868	1.7868
H7	1.0934	2.1296	3.1156	2.8129	2.6152	1.7868		1.7615
H8	1.0934	2.1296	3.1156	2.8129	2.6152	1.7868	1.7615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	125.220	C1	C2	O4	120.600
C2	C1	H6	107.905	C2	C1	H7	110.745
C2	C1	H8	110.745	C2	O4	O5	110.645
O3	C2	O4	114.180	H6	C1	H7	110.073
H6	C1	H8	110.073	H7	C1	H8	107.312

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

using model chemistry: TPSSh/6-31+G**

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	-0.388
2	C	0.286
3	O	-0.332
4	O	-0.058
5	O	-0.126
6	H	0.199
7	H	0.209
8	H	0.209

	x	y	z	Total
	2.842	-0.238	0.000	2.852
CHELPG
AIM
ESP

<r²>	104.587
(<r²>)^1/2	10.227

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

using model chemistry: TPSSh/6-31+G**

States and conformations

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