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	hartrees
Energy at 0K	-189.815487
Energy at 298.15K	-189.819906
HF Energy	-189.815487
Nuclear repulsion energy	109.596706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3606	3181	0.86
2	A'	3546	3128	0.14
3	A'	3430	3025	11.46
4	A'	3356	2960	0.22
5	A'	1680	1482	5.17
6	A'	1601	1412	9.29
7	A'	1553	1370	6.59
8	A'	1458	1287	31.86
9	A'	1265	1116	5.76
10	A'	1073	947	2.16
11	A'	988	871	8.15
12	A'	875	772	1.54
13	A'	490	432	5.84
14	A'	385	340	1.25
15	A"	3524	3109	0.03
16	A"	1679	1481	5.89
17	A"	1106	976	4.81
18	A"	735	648	18.19
19	A"	503	444	0.45
20	A"	461	407	2.23
21	A"	64	57	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.144	0.000
O2	0.663	1.264	0.000
C3	-1.427	0.123	0.000
C4	0.744	-1.218	0.000
H5	-1.993	1.061	0.000
H6	-1.991	-0.816	0.000
H7	1.827	-1.048	0.000
H8	0.476	-1.804	0.890
H9	0.476	-1.804	-0.890

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.3015	1.4274	1.5520	2.1939	2.2099	2.1817	2.1943	2.1943
O2	1.3015		2.3814	2.4834	2.6639	3.3715	2.5886	3.2003	3.2003
C3	1.4274	2.3814		2.5520	1.0952	1.0949	3.4589	2.8515	2.8515
C4	1.5520	2.4834	2.5520		3.5615	2.7639	1.0968	1.0985	1.0985
H5	2.1939	2.6639	1.0952	3.5615		1.8767	4.3638	3.8859	3.8859
H6	2.2099	3.3715	1.0949	2.7639	1.8767		3.8250	2.8027	2.8027
H7	2.1817	2.5886	3.4589	1.0968	4.3638	3.8250		1.7857	1.7857
H8	2.1943	3.2003	2.8515	1.0985	3.8859	2.8027	1.7857		1.7791
H9	2.1943	3.2003	2.8515	1.0985	3.8859	2.8027	1.7857	1.7791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	120.267	C1	C3	H6	121.802
C1	C4	H7	109.713	C1	C4	H8	110.600
C1	C4	H9	110.600	O2	C1	C3	121.464
O2	C1	C4	120.737	C3	C1	C4	117.799
H5	C3	H6	117.931	H7	C4	H8	108.863
H7	C4	H9	108.863	H8	C4	H9	108.154

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

using model chemistry: PBE1PBE/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	0.102
2	O	-0.156
3	C	-0.139
4	C	-0.254
5	H	0.094
6	H	0.088
7	H	0.091
8	H	0.087
9	H	0.087

	x	y	z	Total
	-1.079	-1.386	0.000	1.756
CHELPG
AIM
ESP

	x	y	z
x	3.584	0.267	0.000
y	0.267	3.099	0.000
z	0.000	0.000	1.371

<r²>	77.609
(<r²>)^1/2	8.810

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

using model chemistry: PBE1PBE/STO-3G

States and conformations

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