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	hartrees
Energy at 0K	-192.515584
Energy at 298.15K	-192.520221
HF Energy	-192.515584
Nuclear repulsion energy	112.401612

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3283	3149	2.38
2	A'	3173	3044	6.15
3	A'	3165	3036	2.22
4	A'	3057	2932	2.76
5	A'	1629	1563	72.37
6	A'	1474	1414	18.93
7	A'	1457	1398	32.21
8	A'	1392	1335	33.93
9	A'	1279	1227	48.38
10	A'	1068	1025	4.42
11	A'	927	889	4.65
12	A'	832	798	2.86
13	A'	527	506	14.78
14	A'	381	366	2.38
15	A"	3122	2994	8.02
16	A"	1477	1416	8.67
17	A"	1026	984	5.87
18	A"	754	723	26.89
19	A"	510	489	1.15
20	A"	360	345	0.06
21	A"	59	57	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.145	0.000
O2	0.454	1.285	0.000
C3	-1.419	-0.068	0.000
C4	0.905	-1.062	0.000
H5	-2.069	0.795	0.000
H6	-1.851	-1.060	0.000
H7	1.942	-0.740	0.000
H8	0.716	-1.682	0.878
H9	0.716	-1.682	-0.878

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2270	1.4348	1.5090	2.1688	2.2083	2.1343	2.1505	2.1505
O2	1.2270		2.3105	2.3906	2.5705	3.2877	2.5133	3.1060	3.1060
C3	1.4348	2.3105		2.5272	1.0805	1.0814	3.4272	2.8170	2.8170
C4	1.5090	2.3906	2.5272		3.5061	2.7552	1.0862	1.0913	1.0913
H5	2.1688	2.5705	1.0805	3.5061		1.8670	4.2949	3.8296	3.8296
H6	2.2083	3.2877	1.0814	2.7552	1.8670		3.8060	2.7835	2.7835
H7	2.1343	2.5133	3.4272	1.0862	4.2949	3.8060		1.7780	1.7780
H8	2.1505	3.1060	2.8170	1.0913	3.8296	2.7835	1.7780		1.7562
H9	2.1505	3.1060	2.8170	1.0913	3.8296	2.7835	1.7780	1.7562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.467	C1	C3	H6	122.090
C1	C4	H7	109.573	C1	C4	H8	110.563
C1	C4	H9	110.563	O2	C1	C3	120.264
O2	C1	C4	121.459	C3	C1	C4	118.277
H5	C3	H6	119.442	H7	C4	H8	109.476
H7	C4	H9	109.476	H8	C4	H9	107.151

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

using model chemistry: mPW1PW91/cc-pVTZ

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	0.187
2	O	-0.271
3	C	-0.189
4	C	-0.260
5	H	0.128
6	H	0.116
7	H	0.106
8	H	0.092
9	H	0.092

	x	y	z	Total
	-1.326	-2.679	0.000	2.989
CHELPG
AIM
ESP

	x	y	z
x	6.587	0.179	0.000
y	0.179	6.241	0.000
z	0.000	0.000	3.980

<r²>	76.067
(<r²>)^1/2	8.722

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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