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	hartrees
Energy at 0K	-192.280217
Energy at 298.15K	-192.284822
HF Energy	-191.426547
Nuclear repulsion energy	112.967340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3355	3211	0.98
2	A'	3235	3097	4.50
3	A'	3223	3084	0.32
4	A'	3096	2963	0.26
5	A'	2125	2034	1120.70
6	A'	1487	1423	17.63
7	A'	1475	1412	35.53
8	A'	1397	1337	52.95
9	A'	1279	1225	85.85
10	A'	1085	1039	6.85
11	A'	907	868	14.74
12	A'	828	793	2.55
13	A'	537	514	16.49
14	A'	384	367	1.96
15	A"	3181	3044	2.64
16	A"	1497	1433	9.29
17	A"	1053	1008	9.58
18	A"	703	673	32.90
19	A"	531	508	1.48
20	A"	263	252	0.01
21	A"	101	97	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.168	0.000
O2	0.301	1.323	0.000
C3	-1.405	-0.256	0.000
C4	1.018	-0.938	0.000
H5	-2.162	0.506	0.000
H6	-1.682	-1.294	0.000
H7	2.013	-0.517	0.000
H8	0.874	-1.565	0.875
H9	0.874	-1.565	-0.875

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.1934	1.4676	1.5029	2.1878	2.2287	2.1263	2.1294	2.1294
O2	1.1934		2.3245	2.3718	2.5944	3.2834	2.5135	3.0718	3.0718
C3	1.4676	2.3245		2.5166	1.0739	1.0745	3.4276	2.7702	2.7702
C4	1.5029	2.3718	2.5166		3.4916	2.7227	1.0803	1.0860	1.0860
H5	2.1878	2.5944	1.0739	3.4916		1.8632	4.2979	3.7778	3.7778
H6	2.2287	3.2834	1.0745	2.7227	1.8632		3.7752	2.7150	2.7150
H7	2.1263	2.5135	3.4276	1.0803	4.2979	3.7752		1.7774	1.7774
H8	2.1294	3.0718	2.7702	1.0860	3.7778	2.7150	1.7774		1.7496
H9	2.1294	3.0718	2.7702	1.0860	3.7778	2.7150	1.7774	1.7496

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	117.990	C1	C3	H6	121.727
C1	C4	H7	109.713	C1	C4	H8	109.620
C1	C4	H9	109.620	O2	C1	C3	121.403
O2	C1	C4	122.785	C3	C1	C4	115.812
H5	C3	H6	120.283	H7	C4	H8	110.266
H7	C4	H9	110.266	H8	C4	H9	107.319

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

using model chemistry: MP2=FULL/cc-pVQZ

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-pVQZ

States and conformations

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