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	hartrees
Energy at 0K	-302.134779
Energy at 298.15K	-302.138687
HF Energy	-302.134779
Nuclear repulsion energy	172.179900

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3088	1.21
2	A'	2999	2965	3.58
3	A'	1885	1863	215.50
4	A'	1373	1357	13.35
5	A'	1331	1316	71.87
6	A'	1191	1177	49.36
7	A'	1102	1089	77.33
8	A'	948	937	8.73
9	A'	738	730	39.41
10	A'	530	524	13.71
11	A'	490	485	10.89
12	A'	327	324	10.77
13	A"	3066	3031	1.91
14	A"	1373	1357	15.82
15	A"	984	972	12.79
16	A"	520	514	4.03
17	A"	156	154	2.98
18	A"	114	113	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	1.425	0.222	0.000
C2	0.000	0.573	0.000
O3	-0.536	1.633	0.000
O4	-0.899	-0.556	0.000
O5	-0.302	-1.717	0.000
H6	2.012	1.146	0.000
H7	1.668	-0.398	0.876
H8	1.668	-0.398	-0.876

	C1	C2	O3	O4	O5	H6	H7	H8
C1		1.4680	2.4163	2.4513	2.5973	1.0947	1.1001	1.1001
C2	1.4680		1.1879	1.4433	2.3102	2.0921	2.1196	2.1196
O3	2.4163	1.1879		2.2190	3.3586	2.5942	3.1227	3.1227
O4	2.4513	1.4433	2.2190		1.3057	3.3723	2.7170	2.7170
O5	2.5973	2.3102	3.3586	1.3057		3.6818	2.5277	2.5277
H6	1.0947	2.0921	2.5942	3.3723	3.6818		1.8084	1.8084
H7	1.1001	2.1196	3.1227	2.7170	2.5277	1.8084		1.7512
H8	1.1001	2.1196	3.1227	2.7170	2.5277	1.8084	1.7512

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	130.660	C1	C2	O4	114.695
C2	C1	H6	108.570	C2	C1	H7	110.428
C2	C1	H8	110.428	C2	O4	O5	114.269
O3	C2	O4	114.645	H6	C1	H7	110.960
H6	C1	H8	110.960	H7	C1	H8	105.489

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

using model chemistry: SVWN/TZVP

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	-0.549
2	C	0.231
3	O	-0.195
4	O	0.037
5	O	-0.164
6	H	0.206
7	H	0.217
8	H	0.217

	x	y	z	Total
	2.785	-0.027	0.000	2.785
CHELPG
AIM
ESP

	x	y	z
x	5.190	-0.348	0.000
y	-0.348	7.302	0.000
z	0.000	0.000	3.589

<r²>	102.692
(<r²>)^1/2	10.134

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

using model chemistry: SVWN/TZVP

States and conformations

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