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	hartrees
Energy at 0K	-192.532435
Energy at 298.15K	-192.537044
HF Energy	-192.532435
Nuclear repulsion energy	111.413054

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3262	3155	5.63
2	A'	3154	3050	10.37
3	A'	3138	3036	5.34
4	A'	3028	2929	5.86
5	A'	1575	1523	74.56
6	A'	1471	1423	17.69
7	A'	1450	1403	25.20
8	A'	1378	1333	24.54
9	A'	1270	1228	47.64
10	A'	1057	1022	5.61
11	A'	920	890	4.84
12	A'	821	795	2.82
13	A'	508	491	14.40
14	A'	373	360	2.46
15	A"	3092	2991	13.45
16	A"	1467	1419	6.81
17	A"	1009	976	3.97
18	A"	756	732	27.50
19	A"	498	481	0.84
20	A"	345	333	0.04
21	A"	75	73	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.142	0.000
O2	0.465	1.295	0.000
C3	-1.430	-0.059	0.000
C4	0.907	-1.077	0.000
H5	-2.082	0.814	0.000
H6	-1.874	-1.056	0.000
H7	1.953	-0.756	0.000
H8	0.710	-1.699	0.886
H9	0.710	-1.699	-0.886

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2435	1.4442	1.5190	2.1879	2.2240	2.1496	2.1632	2.1632
O2	1.2435		2.3295	2.4125	2.5927	3.3166	2.5337	3.1321	3.1321
C3	1.4442	2.3295		2.5487	1.0897	1.0913	3.4542	2.8383	2.8383
C4	1.5190	2.4125	2.5487		3.5366	2.7803	1.0945	1.1005	1.1005
H5	2.1879	2.5927	1.0897	3.5366		1.8817	4.3299	3.8598	3.8598
H6	2.2240	3.3166	1.0913	2.7803	1.8817		3.8384	2.8063	2.8063
H7	2.1496	2.5337	3.4542	1.0945	4.3299	3.8384		1.7942	1.7942
H8	2.1632	3.1321	2.8383	1.1005	3.8598	2.8063	1.7942		1.7725
H9	2.1632	3.1321	2.8383	1.1005	3.8598	2.8063	1.7942	1.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.756	C1	C3	H6	121.984
C1	C4	H7	109.600	C1	C4	H8	110.317
C1	C4	H9	110.317	O2	C1	C3	119.983
O2	C1	C4	121.375	C3	C1	C4	118.642
H5	C3	H6	119.260	H7	C4	H8	109.647
H7	C4	H9	109.647	H8	C4	H9	107.280

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

using model chemistry: TPSSh/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	0.451
2	O	-0.595
3	C	0.724
4	C	0.322
5	H	-0.320
6	H	-0.387
7	H	-0.171
8	H	-0.012
9	H	-0.012

	x	y	z	Total
	-1.391	-2.778	0.000	3.107
CHELPG
AIM
ESP

	x	y	z
x	7.368	0.175	0.000
y	0.175	7.047	0.000
z	0.000	0.000	4.719

<r²>	77.335
(<r²>)^1/2	8.794

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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