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	hartrees
Energy at 0K	-189.091913
Energy at 298.15K	-189.096417
HF Energy	-188.931705
Nuclear repulsion energy	109.091383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3642	3238	0.10
2	A'	3561	3165	0.37
3	A'	3469	3083	7.36
4	A'	3371	2997	0.47
5	A'	1721	1530	2.08
6	A'	1643	1461	3.15
7	A'	1601	1423	0.47
8	A'	1461	1298	37.24
9	A'	1265	1125	1.01
10	A'	1071	952	0.27
11	A'	937	833	10.08
12	A'	895	796	1.31
13	A'	491	437	6.60
14	A'	391	348	0.33
15	A"	3544	3151	1.22
16	A"	1720	1529	2.42
17	A"	1148	1021	1.71
18	A"	787	700	12.69
19	A"	612	544	0.03
20	A"	504	448	0.08
21	A"	31	27	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.134	0.000
O2	0.816	1.180	0.000
C3	-1.401	0.305	0.000
C4	0.595	-1.307	0.000
H5	-1.840	1.311	0.000
H6	-2.086	-0.551	0.000
H7	1.697	-1.256	0.000
H8	0.268	-1.867	0.893
H9	0.268	-1.867	-0.893

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.3262	1.4113	1.5594	2.1845	2.1957	2.1937	2.2078	2.2078
O2	1.3262		2.3827	2.4966	2.6592	3.3787	2.5903	3.2219	3.2219
C3	1.4113	2.3827		2.5662	1.0976	1.0969	3.4692	2.8815	2.8815
C4	1.5594	2.4966	2.5662		3.5761	2.7860	1.1028	1.1040	1.1040
H5	2.1845	2.6592	1.0976	3.5761		1.8785	4.3707	3.9172	3.9172
H6	2.1957	3.3787	1.0969	2.7860	1.8785		3.8482	2.8410	2.8410
H7	2.1937	2.5903	3.4692	1.1028	4.3707	3.8482		1.7926	1.7926
H8	2.2078	3.2219	2.8815	1.1040	3.9172	2.8410	1.7926		1.7868
H9	2.2078	3.2219	2.8815	1.1040	3.9172	2.8410	1.7926	1.7868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	120.572	C1	C3	H6	121.684
C1	C4	H7	109.792	C1	C4	H8	110.824
C1	C4	H9	110.824	O2	C1	C3	120.983
O2	C1	C4	119.595	C3	C1	C4	119.421
H5	C3	H6	117.744	H7	C4	H8	108.644
H7	C4	H9	108.644	H8	C4	H9	108.046

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

using model chemistry: MP2=FULL/STO-3G

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: MP2=FULL/STO-3G

States and conformations

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