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	hartrees
Energy at 0K	-192.163477
Energy at 298.15K	-192.168156
HF Energy	-191.412834
Nuclear repulsion energy	112.925386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3346	3176	1.38
2	A'	3235	3072	0.42
3	A'	3224	3061	5.04
4	A'	3100	2943	0.36
5	A'	2119	2012	1020.23
6	A'	1496	1420	19.73
7	A'	1484	1409	30.43
8	A'	1399	1329	55.14
9	A'	1279	1214	87.19
10	A'	1087	1032	6.47
11	A'	907	861	15.37
12	A'	831	789	2.20
13	A'	536	509	16.51
14	A'	386	366	1.73
15	A"	3171	3011	3.46
16	A"	1503	1427	8.99
17	A"	1052	999	9.72
18	A"	721	685	32.91
19	A"	541	514	1.07
20	A"	281	266	0.02
21	A"	117	111	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.169	0.000
O2	0.302	1.325	0.000
C3	-1.404	-0.258	0.000
C4	1.016	-0.938	0.000
H5	-2.162	0.502	0.000
H6	-1.679	-1.296	0.000
H7	2.012	-0.518	0.000
H8	0.872	-1.565	0.875
H9	0.872	-1.565	-0.875

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.1947	1.4679	1.5034	2.1873	2.2284	2.1261	2.1299	2.1299
O2	1.1947		2.3273	2.3739	2.5972	3.2852	2.5147	3.0737	3.0737
C3	1.4679	2.3273		2.5146	1.0730	1.0737	3.4261	2.7676	2.7676
C4	1.5034	2.3739	2.5146		3.4895	2.7190	1.0805	1.0862	1.0862
H5	2.1873	2.5972	1.0730	3.4895		1.8617	4.2966	3.7746	3.7746
H6	2.2284	3.2852	1.0737	2.7190	1.8617		3.7719	2.7109	2.7109
H7	2.1261	2.5147	3.4261	1.0805	4.2966	3.7719		1.7778	1.7778
H8	2.1299	3.0737	2.7676	1.0862	3.7746	2.7109	1.7778		1.7506
H9	2.1299	3.0737	2.7676	1.0862	3.7746	2.7109	1.7778	1.7506

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	117.986	C1	C3	H6	121.739
C1	C4	H7	109.653	C1	C4	H8	109.615
C1	C4	H9	109.615	O2	C1	C3	121.537
O2	C1	C4	122.843	C3	C1	C4	115.620
H5	C3	H6	120.275	H7	C4	H8	110.270
H7	C4	H9	110.270	H8	C4	H9	107.386

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

using model chemistry: MP2=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: MP2=FULL/cc-pVTZ

States and conformations

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