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	hartrees
Energy at 0K	-191.909401
Energy at 298.15K	-191.914075
HF Energy	-191.342308
Nuclear repulsion energy	112.186810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3349	3142	2.61
2	A'	3235	3035	5.25
3	A'	3229	3030	1.41
4	A'	3109	2917	1.42
5	A'	1910	1792	280.73
6	A'	1531	1437	10.71
7	A'	1504	1412	34.89
8	A'	1453	1364	38.38
9	A'	1308	1227	85.17
10	A'	1105	1037	6.50
11	A'	938	880	9.26
12	A'	846	793	0.14
13	A'	542	509	17.66
14	A'	391	367	2.25
15	A"	3181	2985	8.02
16	A"	1535	1440	10.25
17	A"	1074	1008	7.87
18	A"	691	648	41.17
19	A"	537	504	1.42
20	A"	334	313	0.05
21	A"	91	86	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.158	0.000
O2	0.368	1.311	0.000
C3	-1.423	-0.171	0.000
C4	0.978	-0.999	0.000
H5	-2.138	0.641	0.000
H6	-1.780	-1.195	0.000
H7	1.994	-0.605	0.000
H8	0.823	-1.628	0.883
H9	0.823	-1.628	-0.883

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2105	1.4601	1.5151	2.1922	2.2353	2.1347	2.1555	2.1555
O2	1.2105		2.3245	2.3896	2.5943	3.3003	2.5128	3.1021	3.1021
C3	1.4601	2.3245		2.5393	1.0827	1.0841	3.4437	2.8188	2.8188
C4	1.5151	2.3896	2.5393		3.5217	2.7643	1.0896	1.0948	1.0948
H5	2.1922	2.5943	1.0827	3.5217		1.8708	4.3158	3.8340	3.8340
H6	2.2353	3.3003	1.0841	2.7643	1.8708		3.8190	2.7826	2.7826
H7	2.1347	2.5128	3.4437	1.0896	4.3158	3.8190		1.7875	1.7875
H8	2.1555	3.1021	2.8188	1.0948	3.8340	2.7826	1.7875		1.7664
H9	2.1555	3.1021	2.8188	1.0948	3.8340	2.7826	1.7875	1.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.356	C1	C3	H6	122.250
C1	C4	H7	108.982	C1	C4	H8	110.318
C1	C4	H9	110.318	O2	C1	C3	120.727
O2	C1	C4	122.099	C3	C1	C4	117.174
H5	C3	H6	119.394	H7	C4	H8	109.828
H7	C4	H9	109.828	H8	C4	H9	107.554

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

using model chemistry: MP3=FULL/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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All results from a given calculation for CH3COCH2 (Acetonyl radical)

using model chemistry: MP3=FULL/6-31G*

States and conformations

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