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	hartrees
Energy at 0K	-191.911989
Energy at 298.15K	-191.916597
HF Energy	-191.356654
Nuclear repulsion energy	111.681523

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3348	3189	2.10
2	A'	3235	3081	5.24
3	A'	3209	3057	0.47
4	A'	3091	2944	0.64
5	A'	2108	2008	852.95
6	A'	1467	1397	21.43
7	A'	1455	1385	29.38
8	A'	1384	1318	50.82
9	A'	1260	1200	89.10
10	A'	1072	1021	6.66
11	A'	891	849	15.28
12	A'	824	785	1.87
13	A'	530	505	16.65
14	A'	380	361	1.25
15	A"	3187	3035	5.08
16	A"	1476	1406	8.99
17	A"	1040	990	9.29
18	A"	663	631	29.79
19	A"	522	498	3.18
20	A"	278	265	0.00
21	A"	120	114	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.175	0.000
O2	0.285	1.341	0.000
C3	-1.416	-0.280	0.000
C4	1.040	-0.934	0.000
H5	-2.196	0.484	0.000
H6	-1.686	-1.339	0.000
H7	2.046	-0.494	0.000
H8	0.905	-1.573	0.889
H9	0.905	-1.573	-0.889

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2007	1.4875	1.5209	2.2181	2.2662	2.1527	2.1596	2.1596
O2	1.2007		2.3503	2.3976	2.6256	3.3273	2.5434	3.1091	3.1091
C3	1.4875	2.3503		2.5423	1.0920	1.0928	3.4690	2.8016	2.8016
C4	1.5209	2.3976	2.5423		3.5340	2.7566	1.0979	1.1030	1.1030
H5	2.2181	2.6256	1.0920	3.5340		1.8930	4.3539	3.8260	3.8260
H6	2.2662	3.3273	1.0928	2.7566	1.8930		3.8269	2.7493	2.7493
H7	2.1527	2.5434	3.4690	1.0979	4.3539	3.8269		1.8048	1.8048
H8	2.1596	3.1091	2.8016	1.1030	3.8260	2.7493	1.8048		1.7781
H9	2.1596	3.1091	2.8016	1.1030	3.8260	2.7493	1.8048	1.7781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	117.790	C1	C3	H6	122.118
C1	C4	H7	109.521	C1	C4	H8	109.760
C1	C4	H9	109.760	O2	C1	C3	121.555
O2	C1	C4	123.089	C3	C1	C4	115.355
H5	C3	H6	120.093	H7	C4	H8	110.176
H7	C4	H9	110.176	H8	C4	H9	107.420

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

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