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	hartrees
Energy at 0K	-192.263299
Energy at 298.15K	-192.267776
HF Energy	-192.263299
Nuclear repulsion energy	110.972280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3181	3.65
2	A'	3102	3084	4.68
3	A'	3070	3052	3.85
4	A'	2972	2955	3.24
5	A'	1571	1562	68.74
6	A'	1401	1393	28.47
7	A'	1379	1371	23.99
8	A'	1314	1307	32.23
9	A'	1229	1222	33.27
10	A'	1018	1013	4.21
11	A'	889	884	2.65
12	A'	805	801	5.36
13	A'	505	502	13.38
14	A'	371	369	1.78
15	A"	3047	3029	7.03
16	A"	1396	1388	8.08
17	A"	969	963	6.56
18	A"	717	712	18.32
19	A"	481	478	1.92
20	A"	304	302	0.03
21	A"	75	75	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.147	0.000
O2	0.462	1.304	0.000
C3	-1.431	-0.071	0.000
C4	0.909	-1.076	0.000
H5	-2.090	0.810	0.000
H6	-1.875	-1.079	0.000
H7	1.965	-0.751	0.000
H8	0.717	-1.709	0.891
H9	0.717	-1.709	-0.891

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2467	1.4477	1.5234	2.1924	2.2398	2.1598	2.1802	2.1802
O2	1.2467		2.3403	2.4218	2.5994	3.3380	2.5455	3.1529	3.1529
C3	1.4477	2.3403		2.5470	1.0997	1.1014	3.4633	2.8455	2.8455
C4	1.5234	2.4218	2.5470		3.5424	2.7839	1.1046	1.1101	1.1101
H5	2.1924	2.5994	1.0997	3.5424		1.9012	4.3443	3.8758	3.8758
H6	2.2398	3.3380	1.1014	2.7839	1.9012		3.8535	2.8130	2.8130
H7	2.1598	2.5455	3.4633	1.1046	4.3443	3.8535		1.8078	1.8078
H8	2.1802	3.1529	2.8455	1.1101	3.8758	2.8130	1.8078		1.7830
H9	2.1802	3.1529	2.8455	1.1101	3.8758	2.8130	1.8078	1.7830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.136	C1	C3	H6	122.385
C1	C4	H7	109.506	C1	C4	H8	110.785
C1	C4	H9	110.785	O2	C1	C3	120.403
O2	C1	C4	121.598	C3	C1	C4	118.000
H5	C3	H6	119.478	H7	C4	H8	109.432
H7	C4	H9	109.432	H8	C4	H9	106.854

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

using model chemistry: PBEPBE/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
	-1.199	-2.380	0.000	2.665
CHELPG
AIM
ESP

	x	y	z
x	6.572	0.106	0.000
y	0.106	6.048	0.000
z	0.000	0.000	3.387

<r²>	77.514
(<r²>)^1/2	8.804

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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