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	hartrees
Energy at 0K	-192.522331
Energy at 298.15K	-192.526979
HF Energy	-192.522331
Nuclear repulsion energy	111.543284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	3172	2.96
2	A'	3153	3059	7.44
3	A'	3147	3053	2.31
4	A'	3034	2944	3.93
5	A'	1580	1533	78.19
6	A'	1458	1415	21.43
7	A'	1435	1393	26.16
8	A'	1372	1332	29.26
9	A'	1268	1230	44.76
10	A'	1056	1025	5.30
11	A'	923	896	4.74
12	A'	824	799	2.84
13	A'	522	507	14.33
14	A'	387	375	2.81
15	A"	3096	3005	9.65
16	A"	1450	1407	7.94
17	A"	1011	981	5.38
18	A"	771	748	27.60
19	A"	509	494	0.79
20	A"	354	343	0.10
21	A"	70	68	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.143	0.000
O2	0.474	1.289	0.000
C3	-1.429	-0.048	0.000
C4	0.898	-1.082	0.000
H5	-2.074	0.830	0.000
H6	-1.879	-1.041	0.000
H7	1.947	-0.769	0.000
H8	0.700	-1.704	0.886
H9	0.700	-1.704	-0.886

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2402	1.4419	1.5190	2.1852	2.2212	2.1496	2.1651	2.1651
O2	1.2402		2.3260	2.4087	2.5898	3.3118	2.5301	3.1296	3.1296
C3	1.4419	2.3260		2.5467	1.0892	1.0905	3.4521	2.8398	2.8398
C4	1.5190	2.4087	2.5467		3.5342	2.7774	1.0947	1.1002	1.1002
H5	2.1852	2.5898	1.0892	3.5342		1.8810	4.3273	3.8609	3.8609
H6	2.2212	3.3118	1.0905	2.7774	1.8810		3.8357	2.8070	2.8070
H7	2.1496	2.5301	3.4521	1.0947	4.3273	3.8357		1.7925	1.7925
H8	2.1651	3.1296	2.8398	1.1002	3.8609	2.8070	1.7925		1.7716
H9	2.1651	3.1296	2.8398	1.1002	3.8609	2.8070	1.7925	1.7716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.725	C1	C3	H6	121.974
C1	C4	H7	109.588	C1	C4	H8	110.484
C1	C4	H9	110.484	O2	C1	C3	120.088
O2	C1	C4	121.280	C3	C1	C4	118.632
H5	C3	H6	119.301	H7	C4	H8	109.501
H7	C4	H9	109.501	H8	C4	H9	107.245

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

using model chemistry: B3LYP/aug-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	0.378
2	O	-0.538
3	C	1.050
4	C	0.725
5	H	-0.474
6	H	-0.552
7	H	-0.304
8	H	-0.142
9	H	-0.142

	x	y	z	Total
	-1.437	-2.818	0.000	3.164
CHELPG
AIM
ESP

	x	y	z
x	7.360	0.192	0.000
y	0.192	7.010	0.000
z	0.000	0.000	4.740

<r²>	77.363
(<r²>)^1/2	8.796

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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