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	hartrees
Energy at 0K	-192.166248
Energy at 298.15K	-192.170834
HF Energy	-191.426409
Nuclear repulsion energy	112.687130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3344	3172	1.24
2	A'	3224	3057	5.13
3	A'	3211	3045	0.24
4	A'	3084	2925	0.28
5	A'	2129	2019	1164.74
6	A'	1481	1404	15.74
7	A'	1469	1393	35.39
8	A'	1392	1321	50.73
9	A'	1272	1206	88.90
10	A'	1081	1025	6.68
11	A'	901	855	15.69
12	A'	823	781	2.51
13	A'	533	506	16.39
14	A'	381	362	2.00
15	A"	3169	3005	2.88
16	A"	1492	1415	9.01
17	A"	1048	994	9.25
18	A"	692	656	32.78
19	A"	526	499	1.70
20	A"	262	248	0.00
21	A"	102	97	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.170	0.000
O2	0.298	1.327	0.000
C3	-1.408	-0.261	0.000
C4	1.023	-0.937	0.000
H5	-2.170	0.499	0.000
H6	-1.680	-1.303	0.000
H7	2.019	-0.513	0.000
H8	0.880	-1.566	0.877
H9	0.880	-1.566	-0.877

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.1948	1.4728	1.5077	2.1947	2.2351	2.1320	2.1351	2.1351
O2	1.1948		2.3310	2.3779	2.6029	3.2915	2.5205	3.0790	3.0790
C3	1.4728	2.3310		2.5234	1.0764	1.0770	3.4368	2.7764	2.7764
C4	1.5077	2.3779	2.5234		3.5011	2.7282	1.0828	1.0885	1.0885
H5	2.1947	2.6029	1.0764	3.5011		1.8678	4.3100	3.7865	3.7865
H6	2.2351	3.2915	1.0770	2.7282	1.8678		3.7833	2.7194	2.7194
H7	2.1320	2.5205	3.4368	1.0828	4.3100	3.7833		1.7818	1.7818
H8	2.1351	3.0790	2.7764	1.0885	3.7865	2.7194	1.7818		1.7538
H9	2.1351	3.0790	2.7764	1.0885	3.7865	2.7194	1.7818	1.7538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.008	C1	C3	H6	121.685
C1	C4	H7	109.691	C1	C4	H8	109.597
C1	C4	H9	109.597	O2	C1	C3	121.468
O2	C1	C4	122.843	C3	C1	C4	115.689
H5	C3	H6	120.307	H7	C4	H8	110.292
H7	C4	H9	110.292	H8	C4	H9	107.336

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

using model chemistry: MP2/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/cc-pVQZ

States and conformations

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