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	hartrees
Energy at 0K	-190.656940
Energy at 298.15K	-190.661741
HF Energy	-190.275413
Nuclear repulsion energy	111.019296

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	3179	3.39
2	A'	3159	3072	3.61
3	A'	3146	3059	5.28
4	A'	3049	2964	3.26
5	A'	1556	1512	10.63
6	A'	1541	1499	18.03
7	A'	1459	1418	15.19
8	A'	1423	1384	28.81
9	A'	1213	1180	41.59
10	A'	1080	1050	5.39
11	A'	895	870	23.98
12	A'	795	773	1.02
13	A'	516	502	13.00
14	A'	398	387	2.72
15	A"	3110	3023	10.94
16	A"	1565	1522	10.10
17	A"	1100	1070	6.09
18	A"	768	747	37.85
19	A"	557	541	1.62
20	A"	437	425	0.39
21	A"	95	92	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.156	0.000
O2	0.506	1.299	0.000
C3	-1.427	-0.035	0.000
C4	0.870	-1.112	0.000
H5	-2.080	0.833	0.000
H6	-1.867	-1.029	0.000
H7	1.922	-0.809	0.000
H8	0.663	-1.720	0.892
H9	0.663	-1.720	-0.892

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2501	1.4401	1.5380	2.1874	2.2112	2.1507	2.1805	2.1805
O2	1.2501		2.3488	2.4391	2.6269	3.3240	2.5397	3.1523	3.1523
C3	1.4401	2.3488		2.5373	1.0863	1.0867	3.4378	2.8291	2.8291
C4	1.5380	2.4391	2.5373		3.5337	2.7381	1.0954	1.0990	1.0990
H5	2.1874	2.6269	1.0863	3.5337		1.8745	4.3258	3.8520	3.8520
H6	2.2112	3.3240	1.0867	2.7381	1.8745		3.7957	2.7700	2.7700
H7	2.1507	2.5397	3.4378	1.0954	4.3258	3.7957		1.7924	1.7924
H8	2.1805	3.1523	2.8291	1.0990	3.8520	2.7700	1.7924		1.7838
H9	2.1805	3.1523	2.8291	1.0990	3.8520	2.7700	1.7924	1.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	119.288	C1	C3	H6	121.484
C1	C4	H7	108.338	C1	C4	H8	110.455
C1	C4	H9	110.455	O2	C1	C3	121.473
O2	C1	C4	121.706	C3	C1	C4	116.822
H5	C3	H6	119.228	H7	C4	H8	109.539
H7	C4	H9	109.539	H8	C4	H9	108.503

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

using model chemistry: CCD/3-21G

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/3-21G

States and conformations

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