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	hartrees
Energy at 0K	-192.010510
Energy at 298.15K	-192.015127
HF Energy	-191.362473
Nuclear repulsion energy	112.378789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3367	3180	1.23
2	A'	3249	3069	3.70
3	A'	3232	3052	0.30
4	A'	3111	2938	0.06
5	A'	2140	2021	915.48
6	A'	1490	1408	10.92
7	A'	1469	1387	32.65
8	A'	1401	1323	46.60
9	A'	1268	1197	94.59
10	A'	1082	1022	5.51
11	A'	899	849	13.68
12	A'	821	776	1.71
13	A'	526	497	16.37
14	A'	377	356	1.73
15	A"	3199	3022	2.43
16	A"	1503	1419	8.17
17	A"	1051	993	11.35
18	A"	680	643	31.89
19	A"	527	498	2.37
20	A"	281	265	0.00
21	A"	119	113	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.175	0.000
O2	0.297	1.332	0.000
C3	-1.410	-0.265	0.000
C4	1.025	-0.940	0.000
H5	-2.179	0.494	0.000
H6	-1.682	-1.311	0.000
H7	2.025	-0.515	0.000
H8	0.885	-1.572	0.880
H9	0.885	-1.572	-0.880

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.1947	1.4773	1.5151	2.2018	2.2444	2.1396	2.1468	2.1468
O2	1.1947		2.3378	2.3866	2.6136	3.3018	2.5297	3.0910	3.0910
C3	1.4773	2.3378		2.5274	1.0799	1.0804	3.4446	2.7837	2.7837
C4	1.5151	2.3866	2.5274		3.5102	2.7327	1.0868	1.0920	1.0920
H5	2.2018	2.6136	1.0799	3.5102		1.8714	4.3232	3.7981	3.7981
H6	2.2444	3.3018	1.0804	2.7327	1.8714		3.7920	2.7261	2.7261
H7	2.1396	2.5297	3.4446	1.0868	4.3232	3.7920		1.7867	1.7867
H8	2.1468	3.0910	2.7837	1.0920	3.7981	2.7261	1.7867		1.7592
H9	2.1468	3.0910	2.7837	1.0920	3.7981	2.7261	1.7867	1.7592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.029	C1	C3	H6	121.914
C1	C4	H7	109.535	C1	C4	H8	109.802
C1	C4	H9	109.802	O2	C1	C3	121.720
O2	C1	C4	123.023	C3	C1	C4	115.258
H5	C3	H6	120.056	H7	C4	H8	110.179
H7	C4	H9	110.179	H8	C4	H9	107.316

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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