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	hartrees
Energy at 0K	-191.500785
Energy at 298.15K	-191.505127
HF Energy	-191.500785
Nuclear repulsion energy	112.400759

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3150	0.97
2	A'	3096	3058	1.58
3	A'	3066	3029	1.65
4	A'	2973	2936	0.44
5	A'	1601	1582	79.48
6	A'	1410	1393	52.70
7	A'	1381	1364	37.09
8	A'	1317	1301	53.66
9	A'	1247	1232	9.79
10	A'	1019	1007	3.41
11	A'	899	888	1.22
12	A'	824	814	4.84
13	A'	512	505	14.32
14	A'	370	365	2.31
15	A"	3045	3008	2.61
16	A"	1395	1378	14.16
17	A"	972	960	11.48
18	A"	732	723	25.96
19	A"	477	471	3.59
20	A"	237	234	0.23
21	A"	38	37	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.142	0.000
O2	0.464	1.285	0.000
C3	-1.410	-0.061	0.000
C4	0.888	-1.066	0.000
H5	-2.052	0.823	0.000
H6	-1.859	-1.059	0.000
H7	1.937	-0.744	0.000
H8	0.696	-1.694	0.885
H9	0.696	-1.694	-0.885

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2336	1.4243	1.4992	2.1624	2.2129	2.1297	2.1540	2.1540
O2	1.2336		2.3073	2.3889	2.5587	3.2998	2.5069	3.1165	3.1165
C3	1.4243	2.3073		2.5078	1.0927	1.0940	3.4154	2.8082	2.8082
C4	1.4992	2.3889	2.5078		3.4947	2.7467	1.0972	1.1022	1.1022
H5	2.1624	2.5587	1.0927	3.4947		1.8913	4.2857	3.8306	3.8306
H6	2.2129	3.2998	1.0940	2.7467	1.8913		3.8086	2.7778	2.7778
H7	2.1297	2.5069	3.4154	1.0972	4.2857	3.8086		1.7959	1.7959
H8	2.1540	3.1165	2.8082	1.1022	3.8306	2.7778	1.7959		1.7705
H9	2.1540	3.1165	2.8082	1.1022	3.8306	2.7778	1.7959	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	117.830	C1	C3	H6	122.429
C1	C4	H7	109.238	C1	C4	H8	110.870
C1	C4	H9	110.870	O2	C1	C3	120.297
O2	C1	C4	121.583	C3	C1	C4	118.120
H5	C3	H6	119.741	H7	C4	H8	109.481
H7	C4	H9	109.481	H8	C4	H9	106.862

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

using model chemistry: LSDA/6-311G**

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	0.094
2	O	-0.257
3	C	-0.231
4	C	-0.449
5	H	0.171
6	H	0.155
7	H	0.175
8	H	0.171
9	H	0.171

	x	y	z	Total
	-1.335	-2.627	0.000	2.947
CHELPG
AIM
ESP

	x	y	z
x	6.671	0.152	0.000
y	0.152	6.136	0.000
z	0.000	0.000	3.646

<r²>	75.988
(<r²>)^1/2	8.717

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

using model chemistry: LSDA/6-311G**

States and conformations

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