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	hartrees
Energy at 0K	-303.577958
Energy at 298.15K	-303.582031
HF Energy	-303.577958
Nuclear repulsion energy	172.109095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3058	1.54
2	A'	3084	2950	0.29
3	A'	1927	1843	272.90
4	A'	1461	1398	10.80
5	A'	1407	1346	33.49
6	A'	1255	1200	20.21
7	A'	1169	1118	166.90
8	A'	1003	960	38.18
9	A'	764	731	50.49
10	A'	572	547	9.43
11	A'	516	494	14.20
12	A'	340	326	9.42
13	A"	3157	3020	0.24
14	A"	1474	1410	9.96
15	A"	1054	1008	9.67
16	A"	550	526	6.25
17	A"	150	143	0.90
18	A"	131	125	1.25

Atom	x (Å)	y (Å)	z (Å)
C1	1.435	0.205	0.000
C2	0.000	0.517	0.000
O3	-0.457	1.649	0.000
O4	-0.953	-0.504	0.000
O5	-0.339	-1.734	0.000
H6	1.983	1.139	0.000
H7	1.696	-0.381	0.879
H8	1.696	-0.381	-0.879

	C1	C2	O3	O4	O5	H6	H7	H8
C1		1.4687	2.3802	2.4907	2.6275	1.0827	1.0880	1.0880
C2	1.4687		1.2210	1.3958	2.2755	2.0780	2.1103	2.1103
O3	2.3802	1.2210		2.2088	3.3845	2.4922	3.0863	3.0863
O4	2.4907	1.3958	2.2088		1.3747	3.3635	2.7931	2.7931
O5	2.6275	2.2755	3.3845	1.3747		3.6931	2.5965	2.5965
H6	1.0827	2.0780	2.4922	3.3635	3.6931		1.7790	1.7790
H7	1.0880	2.1103	3.0863	2.7931	2.5965	1.7790		1.7588
H8	1.0880	2.1103	3.0863	2.7931	2.5965	1.7790	1.7588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.231	C1	C2	O4	120.783
C2	C1	H6	108.111	C2	C1	H7	110.369
C2	C1	H8	110.369	C2	O4	O5	110.431
O3	C2	O4	114.986	H6	C1	H7	110.075
H6	C1	H8	110.075	H7	C1	H8	107.847

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

using model chemistry: wB97X-D/aug-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	-0.508
2	C	0.539
3	O	-0.575
4	O	0.004
5	O	-0.273
6	H	0.200
7	H	0.307
8	H	0.307

	x	y	z	Total
	2.693	-0.371	0.000	2.719
CHELPG
AIM
ESP

	x	y	z
x	5.622	-0.278	0.000
y	-0.278	7.362	0.000
z	0.000	0.000	4.107

<r²>	102.719
(<r²>)^1/2	10.135

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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