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	hartrees
Energy at 0K	-192.134395
Energy at 298.15K
HF Energy	-191.408367
Nuclear repulsion energy	111.732107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3289	3144
2	A'	3168	3029
3	A'	3164	3025
4	A'	3048	2914
5	A'	1618	1546
6	A'	1494	1428
7	A'	1482	1416
8	A'	1415	1353
9	A'	1276	1220
10	A'	1075	1027
11	A'	930	889
12	A'	823	787
13	A'	527	504
14	A'	384	367
15	A"	3120	2983
16	A"	1482	1417
17	A"	1026	981
18	A"	590	564
19	A"	485	464
20	A"	296	283
21	A"	111i	106i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.149	0.000
O2	0.445	1.300	0.000
C3	-1.428	-0.088	0.000
C4	0.920	-1.060	0.000
H5	-2.097	0.762	0.000
H6	-1.838	-1.090	0.000
H7	1.957	-0.726	0.000
H8	0.734	-1.677	0.883
H9	0.734	-1.677	-0.883

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2344	1.4476	1.5191	2.1847	2.2171	2.1437	2.1575	2.1575
O2	1.2344		2.3316	2.4076	2.5984	3.3060	2.5285	3.1195	3.1195
C3	1.4476	2.3316		2.5410	1.0816	1.0830	3.4444	2.8249	2.8249
C4	1.5191	2.4076	2.5410		3.5242	2.7583	1.0893	1.0935	1.0935
H5	2.1847	2.5984	1.0816	3.5242		1.8702	4.3183	3.8399	3.8399
H6	2.2171	3.3060	1.0830	2.7583	1.8702		3.8125	2.7823	2.7823
H7	2.1437	2.5285	3.4444	1.0893	4.3183	3.8125		1.7831	1.7831
H8	2.1575	3.1195	2.8249	1.0935	3.8399	2.7823	1.7831		1.7661
H9	2.1575	3.1195	2.8249	1.0935	3.8399	2.7823	1.7831	1.7661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.771	C1	C3	H6	121.693
C1	C4	H7	109.434	C1	C4	H8	110.280
C1	C4	H9	110.280	O2	C1	C3	120.562
O2	C1	C4	121.606	C3	C1	C4	117.833
H5	C3	H6	119.537	H7	C4	H8	109.554
H7	C4	H9	109.554	H8	C4	H9	107.715

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

using model chemistry: CCSD(T)=FULL/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)=FULL/TZVP

States and conformations

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