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	hartrees
Energy at 0K	-302.082862
Energy at 298.15K	-302.087255
HF Energy	-302.082862
Nuclear repulsion energy	174.185211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3307	2997	5.28
2	A'	3204	2904	0.79
3	A'	2061	1868	365.59
4	A'	1583	1435	8.61
5	A'	1537	1393	28.27
6	A'	1326	1202	217.17
7	A'	1290	1169	98.91
8	A'	1109	1006	42.68
9	A'	857	777	26.18
10	A'	641	581	0.72
11	A'	563	510	20.56
12	A'	360	327	6.90
13	A"	3270	2964	5.18
14	A"	1597	1448	7.63
15	A"	1163	1054	10.59
16	A"	617	559	13.43
17	A"	205	186	0.00
18	A"	145	132	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	1.430	0.177	0.000
C2	0.000	0.515	0.000
O3	-0.417	1.652	0.000
O4	-0.960	-0.473	0.000
O5	-0.364	-1.733	0.000
H6	1.991	1.096	0.000
H7	1.677	-0.408	0.877
H8	1.677	-0.408	-0.877

	C1	C2	O3	O4	O5	H6	H7	H8
C1		1.4697	2.3639	2.4766	2.6206	1.0768	1.0823	1.0823
C2	1.4697		1.2106	1.3775	2.2778	2.0739	2.1056	2.1056
O3	2.3639	1.2106		2.1927	3.3854	2.4714	3.0655	3.0655
O4	2.4766	1.3775	2.1927		1.3941	3.3418	2.7795	2.7795
O5	2.6206	2.2778	3.3854	1.3941		3.6812	2.5867	2.5867
H6	1.0768	2.0739	2.4714	3.3418	3.6812		1.7690	1.7690
H7	1.0823	2.1056	3.0655	2.7795	2.5867	1.7690		1.7531
H8	1.0823	2.1056	3.0655	2.7795	2.5867	1.7690	1.7531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.476	C1	C2	O4	120.849
C2	C1	H6	108.067	C2	C1	H7	110.273
C2	C1	H8	110.273	C2	O4	O5	110.541
O3	C2	O4	115.674	H6	C1	H7	110.029
H6	C1	H8	110.029	H7	C1	H8	108.171

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

using model chemistry: HF/Def2TZVPP

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	-0.187
2	C	0.438
3	O	-0.368
4	O	-0.116
5	O	-0.065
6	H	0.117
7	H	0.090
8	H	0.090

	x	y	z	Total
	2.795	-1.311	0.000	3.087
CHELPG
AIM
ESP

	x	y	z
x	4.558	-0.312	0.000
y	-0.312	6.091	0.000
z	0.000	0.000	3.493

<r²>	100.843
(<r²>)^1/2	10.042

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

using model chemistry: HF/Def2TZVPP

States and conformations

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