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	hartrees
Energy at 0K	-192.402718
Energy at 298.15K	-192.407329
HF Energy	-192.402718
Nuclear repulsion energy	112.003067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3316	3151	1.83
2	A'	3200	3041	4.37
3	A'	3190	3032	1.20
4	A'	3073	2920	2.53
5	A'	1695	1611	87.38
6	A'	1491	1417	18.38
7	A'	1474	1401	30.57
8	A'	1403	1334	35.77
9	A'	1289	1225	54.96
10	A'	1070	1017	4.74
11	A'	933	886	3.08
12	A'	838	796	1.42
13	A'	530	503	15.73
14	A'	385	366	1.98
15	A"	3144	2988	8.50
16	A"	1490	1416	9.31
17	A"	1027	976	5.34
18	A"	730	693	29.02
19	A"	514	488	0.48
20	A"	390	371	0.02
21	A"	39	37	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.149	0.000
O2	0.444	1.294	0.000
C3	-1.425	-0.085	0.000
C4	0.918	-1.058	0.000
H5	-2.087	0.772	0.000
H6	-1.843	-1.084	0.000
H7	1.953	-0.721	0.000
H8	0.734	-1.679	0.882
H9	0.734	-1.679	-0.882

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2283	1.4438	1.5166	2.1776	2.2174	2.1383	2.1585	2.1585
O2	1.2283		2.3222	2.4001	2.5838	3.2994	2.5180	3.1152	3.1152
C3	1.4438	2.3222		2.5369	1.0823	1.0836	3.4375	2.8252	2.8252
C4	1.5166	2.4001	2.5369		3.5179	2.7606	1.0893	1.0941	1.0941
H5	2.1776	2.5838	1.0823	3.5179		1.8720	4.3069	3.8395	3.8395
H6	2.2174	3.2994	1.0836	2.7606	1.8720		3.8135	2.7879	2.7879
H7	2.1383	2.5180	3.4375	1.0893	4.3069	3.8135		1.7841	1.7841
H8	2.1585	3.1152	2.8252	1.0941	3.8395	2.7879	1.7841		1.7641
H9	2.1585	3.1152	2.8252	1.0941	3.8395	2.7879	1.7841	1.7641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.397	C1	C3	H6	121.999
C1	C4	H7	109.183	C1	C4	H8	110.498
C1	C4	H9	110.498	O2	C1	C3	120.484
O2	C1	C4	121.587	C3	C1	C4	117.928
H5	C3	H6	119.605	H7	C4	H8	109.596
H7	C4	H9	109.596	H8	C4	H9	107.448

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

using model chemistry: M06-2X/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	0.397
2	O	-0.457
3	C	-0.249
4	C	-0.439
5	H	0.161
6	H	0.139
7	H	0.160
8	H	0.144
9	H	0.144

	x	y	z	Total
	-1.394	-2.669	0.000	3.011
CHELPG
AIM
ESP

	x	y	z
x	5.781	0.288	0.000
y	0.288	5.594	0.000
z	0.000	0.000	3.140

<r²>	76.397
(<r²>)^1/2	8.741

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

using model chemistry: M06-2X/6-31G**

States and conformations

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