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	hartrees
Energy at 0K	-192.267944
Energy at 298.15K	-192.272573
HF Energy	-192.267944
Nuclear repulsion energy	111.946446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3313	3158	3.30
2	A'	3200	3050	6.44
3	A'	3196	3046	1.53
4	A'	3076	2931	2.97
5	A'	1654	1576	61.91
6	A'	1499	1429	13.83
7	A'	1481	1411	29.75
8	A'	1416	1350	34.14
9	A'	1293	1233	52.23
10	A'	1076	1026	3.56
11	A'	937	893	3.39
12	A'	840	801	1.96
13	A'	525	500	14.67
14	A'	381	363	2.23
15	A"	3146	2998	8.96
16	A"	1503	1433	10.04
17	A"	1035	987	7.86
18	A"	741	706	32.78
19	A"	509	485	1.21
20	A"	373	356	0.06
21	A"	58	56	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.146	0.000
O2	0.459	1.291	0.000
C3	-1.423	-0.066	0.000
C4	0.904	-1.069	0.000
H5	-2.077	0.799	0.000
H6	-1.861	-1.060	0.000
H7	1.946	-0.745	0.000
H8	0.719	-1.693	0.882
H9	0.719	-1.693	-0.882

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2332	1.4389	1.5141	2.1775	2.2179	2.1403	2.1622	2.1622
O2	1.2332		2.3199	2.4010	2.5828	3.3027	2.5210	3.1217	3.1217
C3	1.4389	2.3199		2.5341	1.0847	1.0861	3.4372	2.8306	2.8306
C4	1.5141	2.4010	2.5341		3.5182	2.7657	1.0914	1.0963	1.0963
H5	2.1775	2.5828	1.0847	3.5182		1.8717	4.3095	3.8478	3.8478
H6	2.2179	3.3027	1.0861	2.7657	1.8717		3.8208	2.7995	2.7995
H7	2.1403	2.5210	3.4372	1.0914	4.3095	3.8208		1.7842	1.7842
H8	2.1622	3.1217	2.8306	1.0963	3.8478	2.7995	1.7842		1.7645
H9	2.1622	3.1217	2.8306	1.0963	3.8478	2.7995	1.7842	1.7645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.597	C1	C3	H6	122.272
C1	C4	H7	109.392	C1	C4	H8	110.828
C1	C4	H9	110.828	O2	C1	C3	120.305
O2	C1	C4	121.502	C3	C1	C4	118.193
H5	C3	H6	119.131	H7	C4	H8	109.289
H7	C4	H9	109.289	H8	C4	H9	107.169

All results from a given calculation for CH₃COCH₂ (Acetonyl radical)

using model chemistry: PBE1PBE/6-31G**

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	0.436
2	O	-0.442
3	C	-0.370
4	C	-0.616
5	H	0.206
6	H	0.187
7	H	0.210
8	H	0.195
9	H	0.195

	x	y	z	Total
	-1.332	-2.595	0.000	2.917
CHELPG
AIM
ESP

	x	y	z
x	5.792	0.294	0.000
y	0.294	5.585	0.000
z	0.000	0.000	3.075

<r²>	76.354
(<r²>)^1/2	8.738

All results from a given calculation for CH3COCH2 (Acetonyl radical)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for CH₃COCH₂ (Acetonyl radical)