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	hartrees
Energy at 0K	-192.279680
Energy at 298.15K	-192.284307
HF Energy	-192.103262
Nuclear repulsion energy	111.717748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3323	3154	3.98
2	A'	3207	3044	5.78
3	A'	3204	3041	3.65
4	A'	3084	2928	3.63
5	A'	1697	1611	108.26
6	A'	1521	1444	11.38
7	A'	1501	1425	25.79
8	A'	1436	1363	26.74
9	A'	1296	1230	67.55
10	A'	1089	1033	5.23
11	A'	941	893	5.18
12	A'	831	789	1.44
13	A'	527	500	15.20
14	A'	385	366	1.82
15	A"	3150	2990	11.58
16	A"	1527	1449	8.47
17	A"	1051	998	5.89
18	A"	721	685	33.95
19	A"	513	487	0.78
20	A"	359	341	0.04
21	A"	69	65	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.148	0.000
O2	0.444	1.300	0.000
C3	-1.428	-0.087	0.000
C4	0.921	-1.060	0.000
H5	-2.094	0.766	0.000
H6	-1.850	-1.086	0.000
H7	1.956	-0.721	0.000
H8	0.741	-1.683	0.882
H9	0.741	-1.683	-0.882

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2341	1.4475	1.5186	2.1832	2.2235	2.1406	2.1629	2.1629
O2	1.2341		2.3298	2.4068	2.5931	3.3092	2.5238	3.1241	3.1241
C3	1.4475	2.3298		2.5422	1.0825	1.0838	3.4433	2.8334	2.8334
C4	1.5186	2.4068	2.5422		3.5244	2.7705	1.0896	1.0946	1.0946
H5	2.1832	2.5931	1.0825	3.5244		1.8682	4.3145	3.8486	3.8486
H6	2.2235	3.3092	1.0838	2.7705	1.8682		3.8235	2.8010	2.8010
H7	2.1406	2.5238	3.4433	1.0896	4.3145	3.8235		1.7831	1.7831
H8	2.1629	3.1241	2.8334	1.0946	3.8486	2.8010	1.7831		1.7635
H9	2.1629	3.1241	2.8334	1.0946	3.8486	2.8010	1.7831	1.7635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.583	C1	C3	H6	122.245
C1	C4	H7	109.213	C1	C4	H8	110.683
C1	C4	H9	110.683	O2	C1	C3	120.438
O2	C1	C4	121.600	C3	C1	C4	117.963
H5	C3	H6	119.172	H7	C4	H8	109.450
H7	C4	H9	109.450	H8	C4	H9	107.331

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

using model chemistry: B2PLYP/6-31G*

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	0.443
2	O	-0.448
3	C	-0.341
4	C	-0.551
5	H	0.189
6	H	0.171
7	H	0.189
8	H	0.174
9	H	0.174

	x	y	z	Total
	-1.315	-2.660	0.000	2.967
CHELPG
AIM
ESP

	x	y	z
x	5.660	0.263	0.000
y	0.263	5.461	0.000
z	0.000	0.000	3.040

<r²>	76.808
(<r²>)^1/2	8.764

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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