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	hartrees
Energy at 0K	-192.324570
Energy at 298.15K	-192.329027
HF Energy	-192.324570
Nuclear repulsion energy	111.479220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3164	3.74
2	A'	3084	3063	6.25
3	A'	3070	3049	4.02
4	A'	2969	2948	2.79
5	A'	1551	1540	69.82
6	A'	1422	1412	19.52
7	A'	1405	1395	29.31
8	A'	1330	1321	34.93
9	A'	1235	1227	41.58
10	A'	1028	1021	4.17
11	A'	896	890	3.54
12	A'	800	794	5.76
13	A'	508	504	12.96
14	A'	371	369	2.24
15	A"	3029	3008	7.72
16	A"	1422	1412	8.16
17	A"	980	973	5.89
18	A"	730	725	22.62
19	A"	478	475	1.73
20	A"	301	299	0.00
21	A"	55	54	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.145	0.000
O2	0.474	1.294	0.000
C3	-1.427	-0.054	0.000
C4	0.896	-1.082	0.000
H5	-2.074	0.822	0.000
H6	-1.875	-1.049	0.000
H7	1.945	-0.769	0.000
H8	0.700	-1.707	0.884
H9	0.700	-1.707	-0.884

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2426	1.4409	1.5196	2.1812	2.2232	2.1495	2.1684	2.1684
O2	1.2426		2.3305	2.4134	2.5906	3.3177	2.5344	3.1367	3.1367
C3	1.4409	2.3305		2.5400	1.0894	1.0908	3.4470	2.8345	2.8345
C4	1.5196	2.4134	2.5400		3.5276	2.7713	1.0948	1.1003	1.1003
H5	2.1812	2.5906	1.0894	3.5276		1.8817	4.3224	3.8559	3.8559
H6	2.2232	3.3177	1.0908	2.7713	1.8817		3.8305	2.8007	2.8007
H7	2.1495	2.5344	3.4470	1.0948	4.3224	3.8305		1.7922	1.7922
H8	2.1684	3.1367	2.8345	1.1003	3.8559	2.8007	1.7922		1.7684
H9	2.1684	3.1367	2.8345	1.1003	3.8559	2.8007	1.7922	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.437	C1	C3	H6	122.231
C1	C4	H7	109.532	C1	C4	H8	110.697
C1	C4	H9	110.697	O2	C1	C3	120.384
O2	C1	C4	121.462	C3	C1	C4	118.155
H5	C3	H6	119.332	H7	C4	H8	109.463
H7	C4	H9	109.463	H8	C4	H9	106.945

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	0.157
2	O	-0.240
3	C	-0.187
4	C	-0.287
5	H	0.127
6	H	0.116
7	H	0.112
8	H	0.101
9	H	0.101

	x	y	z	Total
	-1.322	-2.563	0.000	2.884
CHELPG
AIM
ESP

	x	y	z
x	7.096	0.100	0.000
y	0.100	6.576	0.000
z	0.000	0.000	4.108

<r²>	77.188
(<r²>)^1/2	8.786

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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