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	hartrees
Energy at 0K	-192.328202
Energy at 298.15K	-192.332645
HF Energy	-192.328202
Nuclear repulsion energy	111.468226

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3148	3.12
2	A'	3083	3048	5.39
3	A'	3070	3036	3.63
4	A'	2968	2935	2.64
5	A'	1541	1524	81.73
6	A'	1422	1406	20.16
7	A'	1404	1388	29.97
8	A'	1331	1316	34.26
9	A'	1236	1222	41.35
10	A'	1028	1016	4.18
11	A'	897	887	3.58
12	A'	802	793	5.41
13	A'	507	502	12.16
14	A'	372	368	2.68
15	A"	3027	2994	6.15
16	A"	1420	1404	8.49
17	A"	980	969	6.01
18	A"	735	726	24.20
19	A"	479	474	1.69
20	A"	299	296	0.01
21	A"	46	46	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.145	0.000
O2	0.472	1.296	0.000
C3	-1.427	-0.056	0.000
C4	0.898	-1.080	0.000
H5	-2.077	0.818	0.000
H6	-1.872	-1.052	0.000
H7	1.947	-0.769	0.000
H8	0.700	-1.705	0.884
H9	0.700	-1.705	-0.884

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2440	1.4408	1.5185	2.1830	2.2215	2.1512	2.1661	2.1661
O2	1.2440		2.3308	2.4137	2.5929	3.3173	2.5381	3.1362	3.1362
C3	1.4408	2.3308		2.5397	1.0893	1.0906	3.4485	2.8323	2.8323
C4	1.5185	2.4137	2.5397		3.5282	2.7693	1.0948	1.1003	1.1003
H5	2.1830	2.5929	1.0893	3.5282		1.8811	4.3257	3.8543	3.8543
H6	2.2215	3.3173	1.0906	2.7693	1.8811		3.8294	2.7968	2.7968
H7	2.1512	2.5381	3.4485	1.0948	4.3257	3.8294		1.7920	1.7920
H8	2.1661	3.1362	2.8323	1.1003	3.8543	2.7968	1.7920		1.7682
H9	2.1661	3.1362	2.8323	1.1003	3.8543	2.7968	1.7920	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.612	C1	C3	H6	122.099
C1	C4	H7	109.749	C1	C4	H8	110.599
C1	C4	H9	110.599	O2	C1	C3	120.312
O2	C1	C4	121.475	C3	C1	C4	118.213
H5	C3	H6	119.289	H7	C4	H8	109.453
H7	C4	H9	109.453	H8	C4	H9	106.937

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

using model chemistry: PBEPBEultrafine/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	0.540
2	O	-0.602
3	C	-0.723
4	C	-0.494
5	H	0.322
6	H	0.317
7	H	0.201
8	H	0.219
9	H	0.219

	x	y	z	Total
	-1.376	-2.733	0.000	3.060
CHELPG
AIM
ESP

	x	y	z
x	7.726	0.111	0.000
y	0.111	7.316	0.000
z	0.000	0.000	4.894

<r²>	77.353
(<r²>)^1/2	8.795

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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