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	hartrees
Energy at 0K	-191.828647
Energy at 298.15K	-191.833385
HF Energy	-191.342732
Nuclear repulsion energy	112.416742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3399	3140	2.73
2	A'	3281	3031	6.42
3	A'	3280	3029	1.89
4	A'	3157	2916	2.77
5	A'	1841	1700	139.67
6	A'	1560	1441	10.58
7	A'	1534	1417	31.03
8	A'	1488	1375	33.04
9	A'	1331	1230	81.10
10	A'	1126	1040	5.91
11	A'	960	887	8.82
12	A'	862	796	0.01
13	A'	550	508	18.29
14	A'	397	366	2.41
15	A"	3227	2981	10.38
16	A"	1564	1445	9.62
17	A"	1093	1010	6.96
18	A"	708	654	41.94
19	A"	543	502	0.89
20	A"	358	330	0.10
21	A"	88	81	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.154	0.000
O2	0.386	1.303	0.000
C3	-1.422	-0.146	0.000
C4	0.962	-1.012	0.000
H5	-2.121	0.675	0.000
H6	-1.796	-1.159	0.000
H7	1.980	-0.635	0.000
H8	0.803	-1.637	0.880
H9	0.803	-1.637	-0.880

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2118	1.4534	1.5120	2.1838	2.2250	2.1313	2.1510	2.1510
O2	1.2118		2.3172	2.3855	2.5843	3.2900	2.5085	3.0967	3.0967
C3	1.4534	2.3172		2.5364	1.0785	1.0798	3.4368	2.8189	2.8189
C4	1.5120	2.3855	2.5364		3.5144	2.7619	1.0858	1.0907	1.0907
H5	2.1838	2.5843	1.0785	3.5144		1.8631	4.3048	3.8299	3.8299
H6	2.2250	3.2900	1.0798	2.7619	1.8631		3.8122	2.7850	2.7850
H7	2.1313	2.5085	3.4368	1.0858	4.3048	3.8122		1.7789	1.7789
H8	2.1510	3.0967	2.8189	1.0907	3.8299	2.7850	1.7789		1.7597
H9	2.1510	3.0967	2.8189	1.0907	3.8299	2.7850	1.7789	1.7597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.448	C1	C3	H6	122.196
C1	C4	H7	109.155	C1	C4	H8	110.429
C1	C4	H9	110.429	O2	C1	C3	120.524
O2	C1	C4	121.896	C3	C1	C4	117.581
H5	C3	H6	119.356	H7	C4	H8	109.634
H7	C4	H9	109.634	H8	C4	H9	107.542

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

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

States and conformations

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