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	hartrees
Energy at 0K	-303.573116
Energy at 298.15K	-303.577184
HF Energy	-303.573116
Nuclear repulsion energy	172.144587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	3057	1.54
2	A'	3085	2949	0.29
3	A'	1934	1849	259.15
4	A'	1461	1397	10.30
5	A'	1407	1345	35.81
6	A'	1256	1201	21.93
7	A'	1173	1122	166.53
8	A'	1004	960	36.77
9	A'	767	733	47.47
10	A'	574	549	8.41
11	A'	516	494	14.39
12	A'	342	327	9.41
13	A"	3159	3020	0.28
14	A"	1475	1410	9.43
15	A"	1054	1008	10.37
16	A"	551	527	6.03
17	A"	144	138	1.09
18	A"	130	125	1.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.435	0.202	0.000
C2	0.000	0.517	0.000
O3	-0.454	1.650	0.000
O4	-0.954	-0.502	0.000
O5	-0.340	-1.733	0.000
H6	1.983	1.136	0.000
H7	1.694	-0.384	0.879
H8	1.694	-0.384	-0.879

	C1	C2	O3	O4	O5	H6	H7	H8
C1		1.4688	2.3794	2.4902	2.6256	1.0826	1.0880	1.0880
C2	1.4688		1.2203	1.3960	2.2753	2.0771	2.1107	2.1107
O3	2.3794	1.2203		2.2096	3.3845	2.4900	3.0858	3.0858
O4	2.4902	1.3960	2.2096		1.3750	3.3626	2.7929	2.7929
O5	2.6256	2.2753	3.3845	1.3750		3.6911	2.5947	2.5947
H6	1.0826	2.0771	2.4900	3.3626	3.6911		1.7790	1.7790
H7	1.0880	2.1107	3.0858	2.7929	2.5947	1.7790		1.7588
H8	1.0880	2.1107	3.0858	2.7929	2.5947	1.7790	1.7588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.197	C1	C2	O4	120.722
C2	C1	H6	108.038	C2	C1	H7	110.396
C2	C1	H8	110.396	C2	O4	O5	110.389
O3	C2	O4	115.080	H6	C1	H7	110.085
H6	C1	H8	110.085	H7	C1	H8	107.847

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

using model chemistry: wB97X-D/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	-0.252
2	C	0.278
3	O	-0.219
4	O	-0.005
5	O	-0.143
6	H	0.113
7	H	0.114
8	H	0.114

	x	y	z	Total
	2.625	-0.362	0.000	2.650
CHELPG
AIM
ESP

	x	y	z
x	4.944	-0.338	0.000
y	-0.338	6.752	0.000
z	0.000	0.000	3.513

<r²>	102.528
(<r²>)^1/2	10.126

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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