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	hartrees
Energy at 0K	-189.778242
Energy at 298.15K
HF Energy	-189.778242
Nuclear repulsion energy	108.563848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3481	3181	0.14
2	A'	3427	3131	0.17
3	A'	3306	3021	7.21
4	A'	3239	2959	0.20
5	A'	1627	1487	4.57
6	A'	1544	1411	6.34
7	A'	1487	1358	5.72
8	A'	1435	1311	29.50
9	A'	1245	1137	19.21
10	A'	1060	969	2.36
11	A'	960	877	4.15
12	A'	823	752	2.81
13	A'	473	432	4.46
14	A'	372	340	1.22
15	A"	3402	3108	0.48
16	A"	1626	1486	6.08
17	A"	1052	961	4.95
18	A"	652	596	16.41
19	A"	473	432	1.78
20	A"	75	69	0.01
21	A"	271i	248i	21.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.156	0.000
O2	0.609	1.310	0.000
C3	-1.445	0.050	0.000
C4	0.805	-1.195	0.000
H5	-2.073	0.958	0.000
H6	-1.957	-0.929	0.000
H7	1.889	-0.983	0.000
H8	0.555	-1.795	0.897
H9	0.555	-1.795	-0.897

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.3043	1.4492	1.5726	2.2226	2.2381	2.2063	2.2181	2.2181
O2	1.3043		2.4101	2.5121	2.7051	3.4057	2.6259	3.2318	3.2318
C3	1.4492	2.4101		2.5710	1.1043	1.1044	3.4908	2.8651	2.8651
C4	1.5726	2.5121	2.5710		3.5938	2.7748	1.1052	1.1072	1.1072
H5	2.2226	2.7051	1.1043	3.5938		1.8906	4.4122	3.9105	3.9105
H6	2.2381	3.4057	1.1044	2.7748	1.8906		3.8471	2.8051	2.8051
H7	2.2063	2.6259	3.4908	1.1052	4.4122	3.8471		1.8005	1.8005
H8	2.2181	3.2318	2.8651	1.1072	3.9105	2.8051	1.8005		1.7931
H9	2.2181	3.2318	2.8651	1.1072	3.9105	2.8051	1.8005	1.7931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	120.413	C1	C3	H6	121.854
C1	C4	H7	109.726	C1	C4	H8	110.521
C1	C4	H9	110.521	O2	C1	C3	122.071
O2	C1	C4	121.382	C3	C1	C4	116.547
H5	C3	H6	117.733	H7	C4	H8	108.943
H7	C4	H9	108.943	H8	C4	H9	108.144

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

using model chemistry: PBEPBE/STO-3G

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	0.094
2	O	-0.148
3	C	-0.134
4	C	-0.252
5	H	0.092
6	H	0.087
7	H	0.089
8	H	0.086
9	H	0.086

	x	y	z	Total
	-1.035	-1.385	0.000	1.729
CHELPG
AIM
ESP

	x	y	z
x	3.714	0.265	0.000
y	0.265	3.280	0.000
z	0.000	0.000	1.465

<r²>	78.843
(<r²>)^1/2	8.879

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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