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	hartrees
Energy at 0K	-192.587071
Energy at 298.15K	-192.591685
HF Energy	-192.587071
Nuclear repulsion energy	112.136265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3253	3152	2.83
2	A'	3141	3043	4.78
3	A'	3137	3039	4.77
4	A'	3030	2936	3.67
5	A'	1585	1536	71.87
6	A'	1476	1430	14.46
7	A'	1459	1413	30.35
8	A'	1395	1351	27.04
9	A'	1270	1230	53.82
10	A'	1068	1035	5.50
11	A'	928	899	5.74
12	A'	818	792	3.49
13	A'	529	512	14.18
14	A'	387	375	2.54
15	A"	3084	2988	9.45
16	A"	1479	1433	8.11
17	A"	1029	997	5.14
18	A"	763	740	26.42
19	A"	508	493	0.86
20	A"	357	346	0.08
21	A"	49	47	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.145	0.000
O2	0.478	1.280	0.000
C3	-1.423	-0.040	0.000
C4	0.888	-1.083	0.000
H5	-2.059	0.832	0.000
H6	-1.873	-1.023	0.000
H7	1.931	-0.778	0.000
H8	0.692	-1.700	0.878
H9	0.692	-1.700	-0.878

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2315	1.4351	1.5161	2.1707	2.2076	2.1403	2.1575	2.1575
O2	1.2315		2.3148	2.3987	2.5764	3.2914	2.5193	3.1142	3.1142
C3	1.4351	2.3148		2.5360	1.0798	1.0808	3.4341	2.8282	2.8282
C4	1.5161	2.3987	2.5360		3.5154	2.7626	1.0860	1.0912	1.0912
H5	2.1707	2.5764	1.0798	3.5154		1.8644	4.3027	3.8408	3.8408
H6	2.2076	3.2914	1.0808	2.7626	1.8644		3.8121	2.7946	2.7946
H7	2.1403	2.5193	3.4341	1.0860	4.3027	3.8121		1.7767	1.7767
H8	2.1575	3.1142	2.8282	1.0912	3.8408	2.7946	1.7767		1.7566
H9	2.1575	3.1142	2.8282	1.0912	3.8408	2.7946	1.7767	1.7566

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.658	C1	C3	H6	122.049
C1	C4	H7	109.569	C1	C4	H8	110.630
C1	C4	H9	110.630	O2	C1	C3	120.274
O2	C1	C4	121.273	C3	C1	C4	118.453
H5	C3	H6	119.293	H7	C4	H8	109.382
H7	C4	H9	109.382	H8	C4	H9	107.206

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

using model chemistry: B3LYP/cc-pVQZ

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	0.281
2	O	-0.349
3	C	-0.200
4	C	-0.276
5	H	0.146
6	H	0.109
7	H	0.125
8	H	0.082
9	H	0.082

	x	y	z	Total
	-1.428	-2.728	0.000	3.079
CHELPG
AIM
ESP

	x	y	z
x	7.005	0.171	0.000
y	0.171	6.603	0.000
z	0.000	0.000	4.348

<r²>	76.644
(<r²>)^1/2	8.755

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

using model chemistry: B3LYP/cc-pVQZ

States and conformations

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