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	hartrees
Energy at 0K	-192.518561
Energy at 298.15K	-192.523192
HF Energy	-192.518561
Nuclear repulsion energy	112.393995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	3144	2.07
2	A'	3172	3039	5.59
3	A'	3165	3032	2.06
4	A'	3056	2928	2.58
5	A'	1624	1556	81.33
6	A'	1474	1412	19.46
7	A'	1457	1396	31.82
8	A'	1393	1334	33.29
9	A'	1280	1226	47.90
10	A'	1068	1023	4.44
11	A'	928	889	4.71
12	A'	833	798	2.67
13	A'	527	505	14.21
14	A'	382	366	2.76
15	A"	3120	2990	6.70
16	A"	1476	1414	8.96
17	A"	1027	984	5.86
18	A"	757	726	28.26
19	A"	510	489	1.15
20	A"	357	342	0.09
21	A"	55	53	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.145	0.000
O2	0.451	1.287	0.000
C3	-1.418	-0.071	0.000
C4	0.907	-1.060	0.000
H5	-2.073	0.789	0.000
H6	-1.846	-1.064	0.000
H7	1.944	-0.739	0.000
H8	0.718	-1.680	0.878
H9	0.718	-1.680	-0.878

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2277	1.4348	1.5084	2.1705	2.2070	2.1360	2.1488	2.1488
O2	1.2277		2.3107	2.3910	2.5728	3.2872	2.5168	3.1056	3.1056
C3	1.4348	2.3107		2.5269	1.0804	1.0813	3.4286	2.8149	2.8149
C4	1.5084	2.3910	2.5269		3.5067	2.7531	1.0862	1.0912	1.0912
H5	2.1705	2.5728	1.0804	3.5067		1.8666	4.2980	3.8280	3.8280
H6	2.2070	3.2872	1.0813	2.7531	1.8666		3.8046	2.7794	2.7794
H7	2.1360	2.5168	3.4286	1.0862	4.2980	3.8046		1.7779	1.7779
H8	2.1488	3.1056	2.8149	1.0912	3.8280	2.7794	1.7779		1.7560
H9	2.1488	3.1056	2.8149	1.0912	3.8280	2.7794	1.7779	1.7560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.618	C1	C3	H6	121.971
C1	C4	H7	109.754	C1	C4	H8	110.475
C1	C4	H9	110.475	O2	C1	C3	120.225
O2	C1	C4	121.485	C3	C1	C4	118.290
H5	C3	H6	119.410	H7	C4	H8	109.474
H7	C4	H9	109.474	H8	C4	H9	107.145

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

using model chemistry: mPW1PW91/aug-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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Number	Element	Mulliken
1	C	0.607
2	O	-0.697
3	C	-0.693
4	C	-0.500
5	H	0.300
6	H	0.326
7	H	0.196
8	H	0.231
9	H	0.231

	x	y	z	Total
	-1.364	-2.806	0.000	3.120
CHELPG
AIM
ESP

	x	y	z
x	7.096	0.176	0.000
y	0.176	6.823	0.000
z	0.000	0.000	4.643

<r²>	76.187
(<r²>)^1/2	8.729

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

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