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	hartrees
Energy at 0K	-192.577953
Energy at 298.15K	-192.582524
HF Energy	-192.577953
Nuclear repulsion energy	111.879485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	3134	4.04
2	A'	3141	3032	8.54
3	A'	3132	3023	3.70
4	A'	3027	2922	4.42
5	A'	1576	1521	72.41
6	A'	1482	1430	16.31
7	A'	1465	1414	27.59
8	A'	1395	1346	22.91
9	A'	1268	1224	54.10
10	A'	1066	1029	5.76
11	A'	923	890	5.63
12	A'	814	786	3.28
13	A'	512	494	13.83
14	A'	370	357	2.37
15	A"	3083	2976	10.56
16	A"	1487	1435	7.37
17	A"	1023	987	4.14
18	A"	750	724	27.49
19	A"	497	479	1.00
20	A"	348	336	0.04
21	A"	53	51	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.144	0.000
O2	0.469	1.289	0.000
C3	-1.425	-0.054	0.000
C4	0.899	-1.078	0.000
H5	-2.071	0.815	0.000
H6	-1.867	-1.043	0.000
H7	1.941	-0.766	0.000
H8	0.702	-1.696	0.880
H9	0.702	-1.696	-0.880

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2368	1.4384	1.5165	2.1768	2.2127	2.1435	2.1572	2.1572
O2	1.2368		2.3211	2.4049	2.5836	3.3006	2.5273	3.1204	3.1204
C3	1.4384	2.3211		2.5389	1.0825	1.0838	3.4400	2.8276	2.8276
C4	1.5165	2.4049	2.5389		3.5212	2.7660	1.0879	1.0935	1.0935
H5	2.1768	2.5836	1.0825	3.5212		1.8690	4.3118	3.8430	3.8430
H6	2.2127	3.3006	1.0838	2.7660	1.8690		3.8181	2.7933	2.7933
H7	2.1435	2.5273	3.4400	1.0879	4.3118	3.8181		1.7816	1.7816
H8	2.1572	3.1204	2.8276	1.0935	3.8430	2.7933	1.7816		1.7602
H9	2.1572	3.1204	2.8276	1.0935	3.8430	2.7933	1.7816	1.7602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.747	C1	C3	H6	122.001
C1	C4	H7	109.679	C1	C4	H8	110.438
C1	C4	H9	110.438	O2	C1	C3	120.180
O2	C1	C4	121.389	C3	C1	C4	118.431
H5	C3	H6	119.252	H7	C4	H8	109.526
H7	C4	H9	109.526	H8	C4	H9	107.194

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

using model chemistry: TPSSh/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	0.618
2	O	-0.704
3	C	-0.482
4	C	-0.182
5	H	0.169
6	H	0.221
7	H	0.084
8	H	0.138
9	H	0.138

	x	y	z	Total
	-1.392	-2.746	0.000	3.079
CHELPG
AIM
ESP

	x	y	z
x	7.322	0.153	0.000
y	0.153	6.990	0.000
z	0.000	0.000	4.702

<r²>	76.810
(<r²>)^1/2	8.764

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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