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	hartrees
Energy at 0K	-192.324573
Energy at 298.15K	-192.329040
HF Energy	-192.324573
Nuclear repulsion energy	111.481027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3164	3.75
2	A'	3085	3064	6.25
3	A'	3070	3049	4.02
4	A'	2969	2949	2.76
5	A'	1551	1540	69.86
6	A'	1422	1412	19.35
7	A'	1405	1395	29.68
8	A'	1332	1323	34.57
9	A'	1235	1227	41.54
10	A'	1028	1021	4.22
11	A'	896	890	3.53
12	A'	800	795	5.73
13	A'	508	504	12.94
14	A'	371	369	2.23
15	A"	3030	3009	7.70
16	A"	1423	1413	8.19
17	A"	981	974	5.85
18	A"	730	725	22.65
19	A"	480	476	1.74
20	A"	298	296	0.00
21	A"	61	61	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.146	0.000
O2	0.471	1.296	0.000
C3	-1.426	-0.058	0.000
C4	0.898	-1.080	0.000
H5	-2.075	0.818	0.000
H6	-1.872	-1.053	0.000
H7	1.947	-0.767	0.000
H8	0.702	-1.705	0.884
H9	0.702	-1.705	-0.884

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2427	1.4408	1.5195	2.1815	2.2228	2.1506	2.1676	2.1676
O2	1.2427		2.3304	2.4139	2.5908	3.3175	2.5367	3.1367	3.1367
C3	1.4408	2.3304		2.5395	1.0895	1.0908	3.4475	2.8327	2.8327
C4	1.5195	2.4139	2.5395		3.5274	2.7700	1.0948	1.1003	1.1003
H5	2.1815	2.5908	1.0895	3.5274		1.8818	4.3235	3.8544	3.8544
H6	2.2228	3.3175	1.0908	2.7700	1.8818		3.8297	2.7980	2.7980
H7	2.1506	2.5367	3.4475	1.0948	4.3235	3.8297		1.7924	1.7924
H8	2.1676	3.1367	2.8327	1.1003	3.8544	2.7980	1.7924		1.7682
H9	2.1676	3.1367	2.8327	1.1003	3.8544	2.7980	1.7924	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.458	C1	C3	H6	122.205
C1	C4	H7	109.624	C1	C4	H8	110.644
C1	C4	H9	110.644	O2	C1	C3	120.370
O2	C1	C4	121.504	C3	C1	C4	118.126
H5	C3	H6	119.337	H7	C4	H8	109.479
H7	C4	H9	109.479	H8	C4	H9	106.926

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

using model chemistry: PBEPBE/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	0.157
2	O	-0.240
3	C	-0.187
4	C	-0.287
5	H	0.127
6	H	0.116
7	H	0.112
8	H	0.101
9	H	0.101

	x	y	z	Total
	-1.316	-2.568	0.000	2.885
CHELPG
AIM
ESP

<r²>	77.182
(<r²>)^1/2	8.785

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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