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	hartrees
Energy at 0K	-192.263295
Energy at 298.15K	-192.267767
HF Energy	-192.263295
Nuclear repulsion energy	110.971719

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3180	3.69
2	A'	3101	3083	4.66
3	A'	3069	3052	3.82
4	A'	2972	2955	3.26
5	A'	1571	1562	68.66
6	A'	1402	1394	28.56
7	A'	1379	1371	23.76
8	A'	1314	1306	32.64
9	A'	1229	1222	33.08
10	A'	1019	1013	4.19
11	A'	889	884	2.65
12	A'	805	801	5.38
13	A'	505	502	13.38
14	A'	371	369	1.78
15	A"	3047	3029	7.04
16	A"	1395	1387	8.07
17	A"	968	963	6.59
18	A"	716	712	18.29
19	A"	480	477	1.91
20	A"	306	304	0.02
21	A"	71	71	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.147	0.000
O2	0.464	1.304	0.000
C3	-1.431	-0.069	0.000
C4	0.908	-1.077	0.000
H5	-2.089	0.812	0.000
H6	-1.876	-1.077	0.000
H7	1.964	-0.752	0.000
H8	0.717	-1.710	0.891
H9	0.717	-1.710	-0.891

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2467	1.4477	1.5234	2.1923	2.2399	2.1595	2.1805	2.1805
O2	1.2467		2.3402	2.4217	2.5992	3.3381	2.5449	3.1530	3.1530
C3	1.4477	2.3402		2.5472	1.0997	1.1014	3.4632	2.8462	2.8462
C4	1.5234	2.4217	2.5472		3.5425	2.7844	1.1046	1.1101	1.1101
H5	2.1923	2.5992	1.0997	3.5425		1.9011	4.3439	3.8765	3.8765
H6	2.2399	3.3381	1.1014	2.7844	1.9011		3.8539	2.8142	2.8142
H7	2.1595	2.5449	3.4632	1.1046	4.3439	3.8539		1.8077	1.8077
H8	2.1805	3.1530	2.8462	1.1101	3.8765	2.8142	1.8077		1.7830
H9	2.1805	3.1530	2.8462	1.1101	3.8765	2.8142	1.8077	1.7830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.129	C1	C3	H6	122.396
C1	C4	H7	109.486	C1	C4	H8	110.808
C1	C4	H9	110.808	O2	C1	C3	120.400
O2	C1	C4	121.583	C3	C1	C4	118.017
H5	C3	H6	119.475	H7	C4	H8	109.420
H7	C4	H9	109.420	H8	C4	H9	106.851

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	-0.042
2	O	-0.188
3	C	0.027
4	C	-0.045
5	H	0.050
6	H	0.039
7	H	0.047
8	H	0.056
9	H	0.056

	x	y	z	Total
	-1.201	-2.379	0.000	2.665
CHELPG
AIM
ESP

	x	y	z
x	6.572	0.106	0.000
y	0.106	6.047	0.000
z	0.000	0.000	3.387

<r²>	77.516
(<r²>)^1/2	8.804

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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