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	hartrees
Energy at 0K	-303.582051
Energy at 298.15K	-303.586081
HF Energy	-303.582051
Nuclear repulsion energy	171.181319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3066	2.16
2	A'	3070	2963	0.19
3	A'	1911	1844	208.06
4	A'	1454	1403	8.98
5	A'	1393	1344	27.30
6	A'	1205	1162	44.00
7	A'	1141	1101	108.68
8	A'	984	949	36.92
9	A'	748	721	41.21
10	A'	559	539	8.04
11	A'	501	483	13.39
12	A'	330	319	8.95
13	A"	3139	3029	0.29
14	A"	1463	1412	8.00
15	A"	1046	1009	9.05
16	A"	546	527	5.75
17	A"	154	149	0.88
18	A"	142	137	1.16

Atom	x (Å)	y (Å)	z (Å)
C1	1.453	0.200	0.000
C2	0.000	0.568	0.000
O3	-0.502	1.644	0.000
O4	-0.922	-0.537	0.000
O5	-0.342	-1.722	0.000
H6	2.032	1.123	0.000
H7	1.693	-0.405	0.877
H8	1.693	-0.405	-0.877

	C1	C2	O3	O4	O5	H6	H7	H8
C1		1.4985	2.4298	2.4871	2.6305	1.0891	1.0923	1.0923
C2	1.4985		1.1873	1.4398	2.3159	2.1061	2.1405	2.1405
O3	2.4298	1.1873		2.2217	3.3703	2.5865	3.1278	3.1278
O4	2.4871	1.4398	2.2217		1.3193	3.3887	2.7618	2.7618
O5	2.6305	2.3159	3.3703	1.3193		3.7057	2.5785	2.5785
H6	1.0891	2.1061	2.5865	3.3887	3.7057		1.7937	1.7937
H7	1.0923	2.1405	3.1278	2.7618	2.5785	1.7937		1.7544
H8	1.0923	2.1405	3.1278	2.7618	2.5785	1.7937	1.7544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	129.204	C1	C2	O4	115.639
C2	C1	H6	107.913	C2	C1	H7	110.434
C2	C1	H8	110.434	C2	O4	O5	114.077
O3	C2	O4	115.157	H6	C1	H7	110.621
H6	C1	H8	110.621	H7	C1	H8	106.839

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

using model chemistry: B3LYP/6-31G(2df,p)

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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