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	hartrees
Energy at 0K	-192.471896
Energy at 298.15K	-192.476557
HF Energy	-192.471896
Nuclear repulsion energy	111.925176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3300	3163	2.59
2	A'	3190	3057	6.02
3	A'	3173	3041	2.82
4	A'	3061	2933	3.22
5	A'	1625	1557	81.73
6	A'	1464	1403	29.70
7	A'	1438	1378	25.74
8	A'	1377	1319	36.49
9	A'	1279	1225	38.03
10	A'	1059	1015	4.24
11	A'	925	886	3.90
12	A'	839	804	2.26
13	A'	523	501	14.80
14	A'	384	368	2.90
15	A"	3136	3005	7.89
16	A"	1453	1392	8.66
17	A"	1012	969	5.94
18	A"	761	730	28.36
19	A"	511	490	1.01
20	A"	353	338	0.09
21	A"	76	73	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.143	0.000
O2	0.450	1.292	0.000
C3	-1.424	-0.074	0.000
C4	0.913	-1.061	0.000
H5	-2.084	0.791	0.000
H6	-1.855	-1.075	0.000
H7	1.955	-0.731	0.000
H8	0.725	-1.684	0.884
H9	0.725	-1.684	-0.884

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2339	1.4405	1.5111	2.1821	2.2188	2.1416	2.1557	2.1557
O2	1.2339		2.3190	2.3981	2.5824	3.3033	2.5216	3.1172	3.1172
C3	1.4405	2.3190		2.5370	1.0880	1.0891	3.4425	2.8271	2.8271
C4	1.5111	2.3981	2.5370		3.5229	2.7682	1.0931	1.0983	1.0983
H5	2.1821	2.5824	1.0880	3.5229		1.8795	4.3161	3.8468	3.8468
H6	2.2188	3.3033	1.0891	2.7682	1.8795		3.8257	2.7945	2.7945
H7	2.1416	2.5216	3.4425	1.0931	4.3161	3.8257		1.7903	1.7903
H8	2.1557	3.1172	2.8271	1.0983	3.8468	2.7945	1.7903		1.7687
H9	2.1557	3.1172	2.8271	1.0983	3.8468	2.7945	1.7903	1.7687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.641	C1	C3	H6	121.981
C1	C4	H7	109.607	C1	C4	H8	110.407
C1	C4	H9	110.407	O2	C1	C3	120.051
O2	C1	C4	121.442	C3	C1	C4	118.506
H5	C3	H6	119.378	H7	C4	H8	109.567
H7	C4	H9	109.567	H8	C4	H9	107.251

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

using model chemistry: mPW1PW91/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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Number	Element	Mulliken
1	C	0.405
2	O	-0.594
3	C	0.731
4	C	0.305
5	H	-0.314
6	H	-0.385
7	H	-0.154
8	H	0.003
9	H	0.003

	x	y	z	Total
	-1.366	-2.840	0.000	3.151
CHELPG
AIM
ESP

	x	y	z
x	7.131	0.193	0.000
y	0.193	6.863	0.000
z	0.000	0.000	4.656

<r²>	76.716
(<r²>)^1/2	8.759

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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