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	hartrees
Energy at 0K	-192.063254
Energy at 298.15K
HF Energy	-191.408256
Nuclear repulsion energy	111.660623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3287	3164
2	A'	3167	3049
3	A'	3164	3045
4	A'	3049	2935
5	A'	1616	1556
6	A'	1493	1437
7	A'	1480	1425
8	A'	1415	1362
9	A'	1275	1227
10	A'	1074	1033
11	A'	929	894
12	A'	822	791
13	A'	526	506
14	A'	384	369
15	A"	3120	3003
16	A"	1482	1426
17	A"	1025	987
18	A"	585	563
19	A"	484	466
20	A"	297	286
21	A"	108i	104i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.149	0.000
O2	0.444	1.302	0.000
C3	-1.429	-0.089	0.000
C4	0.921	-1.060	0.000
H5	-2.099	0.761	0.000
H6	-1.839	-1.093	0.000
H7	1.959	-0.725	0.000
H8	0.736	-1.678	0.884
H9	0.736	-1.678	-0.884

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2350	1.4487	1.5201	2.1860	2.2190	2.1448	2.1587	2.1587
O2	1.2350		2.3330	2.4092	2.5994	3.3082	2.5299	3.1213	3.1213
C3	1.4487	2.3330		2.5428	1.0826	1.0837	3.4466	2.8267	2.8267
C4	1.5201	2.4092	2.5428		3.5266	2.7606	1.0900	1.0942	1.0942
H5	2.1860	2.5994	1.0826	3.5266		1.8718	4.3208	3.8424	3.8424
H6	2.2190	3.3082	1.0837	2.7606	1.8718		3.8154	2.7845	2.7845
H7	2.1448	2.5299	3.4466	1.0900	4.3208	3.8154		1.7844	1.7844
H8	2.1587	3.1213	2.8267	1.0942	3.8424	2.7845	1.7844		1.7675
H9	2.1587	3.1213	2.8267	1.0942	3.8424	2.7845	1.7844	1.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.736	C1	C3	H6	121.713
C1	C4	H7	109.413	C1	C4	H8	110.266
C1	C4	H9	110.266	O2	C1	C3	120.550
O2	C1	C4	121.616	C3	C1	C4	117.834
H5	C3	H6	119.551	H7	C4	H8	109.568
H7	C4	H9	109.568	H8	C4	H9	107.737

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

using model chemistry: CCSD(T)/TZVP

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: CCSD(T)/TZVP

States and conformations

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