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	hartrees
Energy at 0K	-192.421972
Energy at 298.15K	-192.426651
HF Energy	-192.175978
Nuclear repulsion energy	112.283500

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3292	3147	2.31
2	A'	3179	3039	3.40
3	A'	3173	3033	5.29
4	A'	3061	2926	3.34
5	A'	1675	1601	125.83
6	A'	1490	1424	15.59
7	A'	1477	1411	30.99
8	A'	1404	1342	30.67
9	A'	1281	1224	60.39
10	A'	1078	1030	5.74
11	A'	929	888	6.61
12	A'	826	789	2.54
13	A'	528	505	14.84
14	A'	386	369	1.93
15	A"	3120	2982	9.00
16	A"	1495	1429	8.06
17	A"	1037	991	4.99
18	A"	754	721	28.67
19	A"	516	493	0.87
20	A"	352	336	0.06
21	A"	78	75	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.149	0.000
O2	0.436	1.295	0.000
C3	-1.421	-0.094	0.000
C4	0.921	-1.050	0.000
H5	-2.086	0.753	0.000
H6	-1.829	-1.092	0.000
H7	1.952	-0.714	0.000
H8	0.738	-1.669	0.877
H9	0.738	-1.669	-0.877

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2267	1.4419	1.5115	2.1721	2.2105	2.1340	2.1491	2.1491
O2	1.2267		2.3196	2.3947	2.5800	3.2912	2.5170	3.1061	3.1061
C3	1.4419	2.3196		2.5297	1.0772	1.0782	3.4295	2.8129	2.8129
C4	1.5115	2.3947	2.5297		3.5064	2.7506	1.0840	1.0892	1.0892
H5	2.1721	2.5800	1.0772	3.5064		1.8632	4.2964	3.8228	3.8228
H6	2.2105	3.2912	1.0782	2.7506	1.8632		3.7999	2.7737	2.7737
H7	2.1340	2.5170	3.4295	1.0840	4.2964	3.7999		1.7760	1.7760
H8	2.1491	3.1061	2.8129	1.0892	3.8228	2.7737	1.7760		1.7544
H9	2.1491	3.1061	2.8129	1.0892	3.8228	2.7737	1.7760	1.7544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.422	C1	C3	H6	121.938
C1	C4	H7	109.510	C1	C4	H8	110.392
C1	C4	H9	110.392	O2	C1	C3	120.526
O2	C1	C4	121.634	C3	C1	C4	117.841
H5	C3	H6	119.640	H7	C4	H8	109.615
H7	C4	H9	109.615	H8	C4	H9	107.287

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

using model chemistry: B2PLYP=FULL/cc-pVTZ

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: B2PLYP=FULL/cc-pVTZ

States and conformations

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