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	hartrees
Energy at 0K	-191.343304
Energy at 298.15K	-191.348160
HF Energy	-191.343304
Nuclear repulsion energy	112.438934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3450	3100	5.32
2	A'	3340	3001	7.20
3	A'	3316	2979	11.09
4	A'	3209	2883	11.26
5	A'	1627	1462	35.82
6	A'	1622	1458	8.17
7	A'	1561	1402	15.61
8	A'	1539	1383	2.69
9	A'	1354	1217	55.22
10	A'	1150	1033	1.95
11	A'	1010	907	12.47
12	A'	885	796	0.11
13	A'	562	505	18.99
14	A'	408	366	2.48
15	A"	3264	2933	24.16
16	A"	1625	1460	7.05
17	A"	1132	1017	2.84
18	A"	756	679	40.11
19	A"	544	489	0.09
20	A"	453	407	0.34
21	A"	66	60	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.140	0.000
O2	0.502	1.260	0.000
C3	-1.425	-0.002	0.000
C4	0.869	-1.100	0.000
H5	-2.034	0.882	0.000
H6	-1.900	-0.965	0.000
H7	1.911	-0.809	0.000
H8	0.671	-1.710	0.876
H9	0.671	-1.710	-0.876

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2281	1.4322	1.5137	2.1654	2.1978	2.1335	2.1537	2.1537
O2	1.2281		2.3036	2.3884	2.5641	3.2745	2.5035	3.1014	3.1014
C3	1.4322	2.3036		2.5437	1.0733	1.0742	3.4325	2.8426	2.8426
C4	1.5137	2.3884	2.5437		3.5153	2.7725	1.0815	1.0858	1.0858
H5	2.1654	2.5641	1.0733	3.5153		1.8523	4.2923	3.8477	3.8477
H6	2.1978	3.2745	1.0742	2.7725	1.8523		3.8142	2.8165	2.8165
H7	2.1335	2.5035	3.4325	1.0815	4.2923	3.8142		1.7652	1.7652
H8	2.1537	3.1014	2.8426	1.0858	3.8477	2.8165	1.7652		1.7520
H9	2.1537	3.1014	2.8426	1.0858	3.8477	2.8165	1.7652	1.7520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.905	C1	C3	H6	121.887
C1	C4	H7	109.462	C1	C4	H8	110.815
C1	C4	H9	110.815	O2	C1	C3	119.786
O2	C1	C4	120.822	C3	C1	C4	119.392
H5	C3	H6	119.208	H7	C4	H8	109.070
H7	C4	H9	109.070	H8	C4	H9	107.560

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

using model chemistry: HF/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	0.461
2	O	-0.476
3	C	-0.393
4	C	-0.566
5	H	0.214
6	H	0.193
7	H	0.204
8	H	0.181
9	H	0.181

	x	y	z	Total
	-1.356	-2.512	0.000	2.855
CHELPG
AIM
ESP

	x	y	z
x	5.344	0.517	0.000
y	0.517	5.551	0.000
z	0.000	0.000	3.007

<r²>	76.235
(<r²>)^1/2	8.731

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

using model chemistry: HF/6-31G*

States and conformations

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