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	hartrees
Energy at 0K	-192.453973
Energy at 298.15K
HF Energy	-192.453973
Nuclear repulsion energy	112.187051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3289	3289	0.80
2	A'	3176	3176	3.56
3	A'	3167	3167	0.86
4	A'	3052	3052	1.91
5	A'	1687	1687	107.50
6	A'	1478	1478	17.45
7	A'	1461	1461	42.25
8	A'	1392	1392	40.38
9	A'	1278	1278	56.22
10	A'	1068	1068	4.79
11	A'	927	927	4.02
12	A'	833	833	1.69
13	A'	534	534	15.91
14	A'	388	388	1.86
15	A"	3119	3119	6.58
16	A"	1479	1479	11.38
17	A"	1025	1025	5.55
18	A"	731	731	31.18
19	A"	516	516	1.10
20	A"	387	387	0.02
21	A"	52i	52i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.152	0.000
O2	0.422	1.298	0.000
C3	-1.422	-0.108	0.000
C4	0.934	-1.043	0.000
H5	-2.096	0.739	0.000
H6	-1.821	-1.114	0.000
H7	1.964	-0.693	0.000
H8	0.756	-1.663	0.881
H9	0.756	-1.663	-0.881

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2215	1.4458	1.5162	2.1762	2.2180	2.1380	2.1547	2.1547
O2	1.2215		2.3188	2.3963	2.5786	3.2938	2.5188	3.1081	3.1081
C3	1.4458	2.3188		2.5349	1.0815	1.0823	3.4365	2.8178	2.8178
C4	1.5162	2.3963	2.5349		3.5143	2.7562	1.0879	1.0927	1.0927
H5	2.1762	2.5786	1.0815	3.5143		1.8726	4.3046	3.8309	3.8309
H6	2.2180	3.2938	1.0823	2.7562	1.8726		3.8087	2.7784	2.7784
H7	2.1380	2.5188	3.4365	1.0879	4.3046	3.8087		1.7829	1.7829
H8	2.1547	3.1081	2.8178	1.0927	3.8309	2.7784	1.7829		1.7626
H9	2.1547	3.1081	2.8178	1.0927	3.8309	2.7784	1.7829	1.7626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.158	C1	C3	H6	121.979
C1	C4	H7	109.270	C1	C4	H8	110.310
C1	C4	H9	110.310	O2	C1	C3	120.533
O2	C1	C4	121.791	C3	C1	C4	117.676
H5	C3	H6	119.863	H7	C4	H8	109.704
H7	C4	H9	109.704	H8	C4	H9	107.522

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

using model chemistry: M06-2X/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	0.195
2	O	-0.324
3	C	-0.257
4	C	-0.422
5	H	0.173
6	H	0.157
7	H	0.166
8	H	0.156
9	H	0.156

	x	y	z	Total
	-1.328	-2.740	0.000	3.044
CHELPG
AIM
ESP

	x	y	z
x	6.075	0.228	0.000
y	0.228	5.781	0.000
z	0.000	0.000	3.529

<r²>	76.483
(<r²>)^1/2	8.745

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

using model chemistry: M06-2X/6-311G**

States and conformations

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