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	hartrees
Energy at 0K	-192.283942
Energy at 298.15K	-192.288535
HF Energy	-192.283942
Nuclear repulsion energy	111.938436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3305	3157	1.94
2	A'	3194	3051	4.27
3	A'	3183	3041	2.22
4	A'	3067	2930	3.16
5	A'	1639	1566	86.00
6	A'	1478	1412	21.14
7	A'	1460	1395	34.31
8	A'	1397	1335	40.20
9	A'	1285	1228	47.66
10	A'	1067	1019	3.69
11	A'	931	890	3.26
12	A'	839	802	2.04
13	A'	526	502	13.33
14	A'	384	367	2.63
15	A"	3141	3001	6.63
16	A"	1478	1412	11.96
17	A"	1024	978	6.36
18	A"	750	716	37.29
19	A"	509	486	1.80
20	A"	357	341	0.09
21	A"	46	44	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.143	0.000
O2	0.459	1.290	0.000
C3	-1.425	-0.065	0.000
C4	0.905	-1.068	0.000
H5	-2.077	0.801	0.000
H6	-1.860	-1.060	0.000
H7	1.947	-0.745	0.000
H8	0.717	-1.690	0.882
H9	0.717	-1.690	-0.882

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2353	1.4398	1.5118	2.1785	2.2154	2.1402	2.1567	2.1567
O2	1.2353		2.3208	2.3995	2.5827	3.3019	2.5212	3.1182	3.1182
C3	1.4398	2.3208		2.5361	1.0847	1.0859	3.4395	2.8287	2.8287
C4	1.5118	2.3995	2.5361		3.5191	2.7650	1.0906	1.0956	1.0956
H5	2.1785	2.5827	1.0847	3.5191		1.8743	4.3108	3.8454	3.8454
H6	2.2154	3.3019	1.0859	2.7650	1.8743		3.8199	2.7952	2.7952
H7	2.1402	2.5212	3.4395	1.0906	4.3108	3.8199		1.7841	1.7841
H8	2.1567	3.1182	2.8287	1.0956	3.8454	2.7952	1.7841		1.7639
H9	2.1567	3.1182	2.8287	1.0956	3.8454	2.7952	1.7841	1.7639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.621	C1	C3	H6	121.965
C1	C4	H7	109.592	C1	C4	H8	110.604
C1	C4	H9	110.604	O2	C1	C3	120.159
O2	C1	C4	121.402	C3	C1	C4	118.439
H5	C3	H6	119.414	H7	C4	H8	109.389
H7	C4	H9	109.389	H8	C4	H9	107.221

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

using model chemistry: PBE1PBE/6-31+G**

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	0.270
2	O	-0.413
3	C	-0.202
4	C	-0.597
5	H	0.191
6	H	0.171
7	H	0.205
8	H	0.188
9	H	0.188

	x	y	z	Total
	-1.426	-2.912	0.000	3.243
CHELPG
AIM
ESP

	x	y	z
x	6.590	0.362	0.000
y	0.362	6.443	0.000
z	0.000	0.000	4.073

<r²>	76.774
(<r²>)^1/2	8.762

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

using model chemistry: PBE1PBE/6-31+G**

States and conformations

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