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	hartrees
Energy at 0K	-191.898430
Energy at 298.15K	-191.903083
HF Energy	-191.342113
Nuclear repulsion energy	111.976634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3323	3146	3.17
2	A'	3209	3037	6.34
3	A'	3205	3033	1.34
4	A'	3084	2919	1.89
5	A'	1895	1793	260.40
6	A'	1524	1442	10.39
7	A'	1495	1415	33.01
8	A'	1447	1370	36.10
9	A'	1301	1232	84.51
10	A'	1100	1041	6.31
11	A'	932	882	9.48
12	A'	840	795	0.13
13	A'	540	511	17.32
14	A'	389	368	2.21
15	A"	3157	2988	9.10
16	A"	1528	1446	9.72
17	A"	1070	1012	7.48
18	A"	683	646	40.64
19	A"	532	504	1.51
20	A"	328	311	0.05
21	A"	92	87	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.158	0.000
O2	0.368	1.314	0.000
C3	-1.425	-0.173	0.000
C4	0.980	-1.000	0.000
H5	-2.143	0.640	0.000
H6	-1.782	-1.199	0.000
H7	1.998	-0.605	0.000
H8	0.827	-1.630	0.885
H9	0.827	-1.630	-0.885

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2126	1.4631	1.5178	2.1967	2.2400	2.1390	2.1597	2.1597
O2	1.2126		2.3292	2.3938	2.5998	3.3069	2.5178	3.1079	3.1079
C3	1.4631	2.3292		2.5437	1.0848	1.0862	3.4504	2.8242	2.8242
C4	1.5178	2.3938	2.5437		3.5281	2.7695	1.0919	1.0970	1.0970
H5	2.1967	2.5998	1.0848	3.5281		1.8742	4.3245	3.8414	3.8414
H6	2.2400	3.3069	1.0862	2.7695	1.8742		3.8265	2.7882	2.7882
H7	2.1390	2.5178	3.4504	1.0919	4.3245	3.8265		1.7906	1.7906
H8	2.1597	3.1079	2.8242	1.0970	3.8414	2.7882	1.7906		1.7701
H9	2.1597	3.1079	2.8242	1.0970	3.8414	2.7882	1.7906	1.7701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.355	C1	C3	H6	122.272
C1	C4	H7	109.007	C1	C4	H8	110.342
C1	C4	H9	110.342	O2	C1	C3	120.749
O2	C1	C4	122.107	C3	C1	C4	117.144
H5	C3	H6	119.373	H7	C4	H8	109.782
H7	C4	H9	109.782	H8	C4	H9	107.574

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

using model chemistry: CCD/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: CCD/6-31G*

States and conformations

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