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	hartrees
Energy at 0K	-192.503001
Energy at 298.15K	-192.507564
HF Energy	-192.503001
Nuclear repulsion energy	111.449453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	3148	7.09
2	A'	3171	3042	13.33
3	A'	3167	3038	2.93
4	A'	3051	2927	6.16
5	A'	1605	1540	55.45
6	A'	1512	1451	13.08
7	A'	1492	1431	18.92
8	A'	1421	1363	20.51
9	A'	1280	1228	60.80
10	A'	1077	1033	4.90
11	A'	932	895	4.55
12	A'	819	785	2.52
13	A'	511	490	14.44
14	A'	370	355	1.89
15	A"	3112	2985	16.38
16	A"	1520	1458	7.31
17	A"	1034	992	5.43
18	A"	735	705	31.44
19	A"	496	476	0.99
20	A"	365	350	0.00
21	A"	57	55	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.145	0.000
O2	0.478	1.291	0.000
C3	-1.431	-0.046	0.000
C4	0.895	-1.087	0.000
H5	-2.073	0.829	0.000
H6	-1.885	-1.033	0.000
H7	1.941	-0.773	0.000
H8	0.703	-1.709	0.883
H9	0.703	-1.709	-0.883

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2418	1.4434	1.5232	2.1827	2.2230	2.1469	2.1701	2.1701
O2	1.2418		2.3304	2.4147	2.5923	3.3146	2.5299	3.1351	3.1351
C3	1.4434	2.3304		2.5486	1.0851	1.0868	3.4489	2.8453	2.8453
C4	1.5232	2.4147	2.5486		3.5329	2.7812	1.0915	1.0969	1.0969
H5	2.1827	2.5923	1.0851	3.5329		1.8713	4.3214	3.8629	3.8629
H6	2.2230	3.3146	1.0868	2.7812	1.8713		3.8348	2.8167	2.8167
H7	2.1469	2.5299	3.4489	1.0915	4.3214	3.8348		1.7855	1.7855
H8	2.1701	3.1351	2.8453	1.0969	3.8629	2.8167	1.7855		1.7662
H9	2.1701	3.1351	2.8453	1.0969	3.8629	2.8167	1.7855	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.682	C1	C3	H6	122.322
C1	C4	H7	109.275	C1	C4	H8	110.794
C1	C4	H9	110.794	O2	C1	C3	120.235
O2	C1	C4	121.357	C3	C1	C4	118.408
H5	C3	H6	118.995	H7	C4	H8	109.351
H7	C4	H9	109.351	H8	C4	H9	107.240

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

using model chemistry: TPSSh/6-31G*

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	0.444
2	O	-0.446
3	C	-0.353
4	C	-0.571
5	H	0.196
6	H	0.176
7	H	0.195
8	H	0.179
9	H	0.179

	x	y	z	Total
	-1.359	-2.531	0.000	2.873
CHELPG
AIM
ESP

	x	y	z
x	5.948	0.278	0.000
y	0.278	5.671	0.000
z	0.000	0.000	3.096

<r²>	76.932
(<r²>)^1/2	8.771

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

using model chemistry: TPSSh/6-31G*

States and conformations

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