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	hartrees
Energy at 0K	-192.502658
Energy at 298.15K	-192.507119
HF Energy	-192.502658
Nuclear repulsion energy	111.178372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3161	4.30
2	A'	3065	3054	8.20
3	A'	3062	3052	3.79
4	A'	2958	2948	4.39
5	A'	1502	1497	67.36
6	A'	1438	1433	16.71
7	A'	1421	1416	32.01
8	A'	1353	1348	23.25
9	A'	1229	1225	50.83
10	A'	1037	1033	5.83
11	A'	904	901	5.49
12	A'	785	782	5.91
13	A'	510	508	11.89
14	A'	379	378	2.57
15	A"	3004	2994	9.78
16	A"	1442	1437	7.31
17	A"	997	993	4.75
18	A"	746	744	24.52
19	A"	485	483	1.22
20	A"	304	303	0.01
21	A"	42	42	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.145	0.000
O2	0.500	1.289	0.000
C3	-1.432	-0.023	0.000
C4	0.879	-1.106	0.000
H5	-2.062	0.863	0.000
H6	-1.899	-1.005	0.000
H7	1.933	-0.815	0.000
H8	0.672	-1.725	0.883
H9	0.672	-1.725	-0.883

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2487	1.4417	1.5283	2.1836	2.2202	2.1579	2.1737	2.1737
O2	1.2487		2.3352	2.4239	2.5977	3.3196	2.5452	3.1446	3.1446
C3	1.4417	2.3352		2.5522	1.0867	1.0880	3.4567	2.8464	2.8464
C4	1.5283	2.4239	2.5522		3.5391	2.7803	1.0928	1.0984	1.0984
H5	2.1836	2.5977	1.0867	3.5391		1.8748	4.3329	3.8663	3.8663
H6	2.2202	3.3196	1.0880	2.7803	1.8748		3.8367	2.8122	2.8122
H7	2.1579	2.5452	3.4567	1.0928	4.3329	3.8367		1.7879	1.7879
H8	2.1737	3.1446	2.8464	1.0984	3.8663	2.8122	1.7879		1.7668
H9	2.1737	3.1446	2.8464	1.0984	3.8663	2.8122	1.7879	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.786	C1	C3	H6	122.104
C1	C4	H7	109.715	C1	C4	H8	110.630
C1	C4	H9	110.630	O2	C1	C3	120.281
O2	C1	C4	121.263	C3	C1	C4	118.456
H5	C3	H6	119.110	H7	C4	H8	109.369
H7	C4	H9	109.369	H8	C4	H9	107.078

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

using model chemistry: BLYP/aug-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	0.631
2	O	-0.628
3	C	-0.685
4	C	-0.456
5	H	0.279
6	H	0.305
7	H	0.158
8	H	0.198
9	H	0.198

	x	y	z	Total
	-1.468	-2.719	0.000	3.089
CHELPG
AIM
ESP

	x	y	z
x	7.814	0.120	0.000
y	0.120	7.358	0.000
z	0.000	0.000	4.937

<r²>	77.901
(<r²>)^1/2	8.826

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

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

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