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	hartrees
Energy at 0K	-302.074454
Energy at 298.15K	-302.078840
HF Energy	-302.074454
Nuclear repulsion energy	174.105339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3303	2988	5.26
2	A'	3201	2896	0.66
3	A'	2057	1861	370.96
4	A'	1583	1432	8.81
5	A'	1536	1390	28.30
6	A'	1325	1199	214.83
7	A'	1287	1164	97.15
8	A'	1109	1003	42.99
9	A'	857	775	26.44
10	A'	640	579	0.75
11	A'	562	508	20.32
12	A'	360	325	6.83
13	A"	3267	2955	4.92
14	A"	1597	1445	7.73
15	A"	1163	1052	10.38
16	A"	616	557	13.06
17	A"	204	184	0.00
18	A"	147	133	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	1.452	0.163	0.000
C2	0.000	0.539	0.000
O3	-0.440	1.620	0.000
O4	-0.921	-0.491	0.000
O5	-0.403	-1.684	0.000
H6	2.020	1.078	0.000
H7	1.690	-0.427	0.873
H8	1.690	-0.427	-0.873

	C1	C2	O3	O4	O5	H6	H7	H8
C1		1.4993	2.3875	2.4611	2.6174	1.0772	1.0807	1.0807
C2	1.4993		1.1675	1.3818	2.2588	2.0908	2.1334	2.1334
O3	2.3875	1.1675		2.1657	3.3041	2.5190	3.0806	3.0806
O4	2.4611	1.3818	2.1657		1.3000	3.3336	2.7540	2.7540
O5	2.6174	2.2588	3.3041	1.3000		3.6741	2.5931	2.5931
H6	1.0772	2.0908	2.5190	3.3336	3.6741		1.7710	1.7710
H7	1.0807	2.1334	3.0806	2.7540	2.5931	1.7710		1.7467
H8	1.0807	2.1334	3.0806	2.7540	2.5931	1.7710	1.7467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.642	C1	C2	O4	117.290
C2	C1	H6	107.356	C2	C1	H7	110.520
C2	C1	H8	110.520	C2	O4	O5	114.724
O3	C2	O4	116.068	H6	C1	H7	110.314
H6	C1	H8	110.314	H7	C1	H8	107.836

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

using model chemistry: HF/daug-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	-0.899
2	C	1.054
3	O	-1.253
4	O	-0.258
5	O	-0.371
6	H	0.612
7	H	0.558
8	H	0.558

	x	y	z	Total
	2.795	-1.332	0.000	3.096
CHELPG
AIM
ESP

	x	y	z
x	4.966	-0.275	0.000
y	-0.275	6.346	0.000
z	0.000	0.000	3.836

<r²>	100.931
(<r²>)^1/2	10.046

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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