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	hartrees
Energy at 0K	-192.032108
Energy at 298.15K
HF Energy	-191.367991
Nuclear repulsion energy	110.857765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3270	3172
2	A'	3150	3056
3	A'	3146	3052
4	A'	3028	2937
5	A'	1600	1552
6	A'	1466	1422
7	A'	1448	1405
8	A'	1378	1337
9	A'	1270	1232
10	A'	1052	1020
11	A'	917	890
12	A'	825	800
13	A'	514	499
14	A'	374	363
15	A"	3103	3010
16	A"	1461	1418
17	A"	1008	978
18	A"	712	691
19	A"	491	476
20	A"	318	309
21	A"	28i	28i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.146	0.000
O2	0.438	1.312	0.000
C3	-1.439	-0.098	0.000
C4	0.936	-1.059	0.000
H5	-2.118	0.760	0.000
H6	-1.849	-1.114	0.000
H7	1.979	-0.711	0.000
H8	0.751	-1.684	0.892
H9	0.751	-1.684	-0.892

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2458	1.4596	1.5253	2.2050	2.2371	2.1570	2.1703	2.1703
O2	1.2458		2.3482	2.4225	2.6151	3.3340	2.5434	3.1423	3.1423
C3	1.4596	2.3482		2.5614	1.0942	1.0950	3.4729	2.8474	2.8474
C4	1.5253	2.4225	2.5614		3.5539	2.7847	1.1003	1.1050	1.1050
H5	2.2050	2.6151	1.0942	3.5539		1.8930	4.3533	3.8731	3.8731
H6	2.2371	3.3340	1.0950	2.7847	1.8930		3.8492	2.8069	2.8069
H7	2.1570	2.5434	3.4729	1.1003	4.3533	3.8492		1.8034	1.8034
H8	2.1703	3.1423	2.8474	1.1050	3.8731	2.8069	1.8034		1.7834
H9	2.1703	3.1423	2.8474	1.1050	3.8731	2.8069	1.8034	1.7834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.706	C1	C3	H6	121.600
C1	C4	H7	109.408	C1	C4	H8	110.177
C1	C4	H9	110.177	O2	C1	C3	120.231
O2	C1	C4	121.574	C3	C1	C4	118.196
H5	C3	H6	119.694	H7	C4	H8	109.725
H7	C4	H9	109.725	H8	C4	H9	107.606

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

using model chemistry: QCISD(T)=FULL/aug-cc-pVDZ

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: QCISD(T)=FULL/aug-cc-pVDZ

States and conformations

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