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	hartrees
Energy at 0K	-191.206922
Energy at 298.15K	-191.211688
HF Energy	-191.206922
Nuclear repulsion energy	111.417520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3307	3176	2.30
2	A'	3190	3063	3.57
3	A'	3186	3060	2.13
4	A'	3072	2951	1.70
5	A'	1538	1477	11.67
6	A'	1517	1457	20.33
7	A'	1469	1411	21.23
8	A'	1434	1377	44.23
9	A'	1274	1223	54.00
10	A'	1080	1037	2.81
11	A'	956	918	4.95
12	A'	826	794	2.79
13	A'	506	486	11.86
14	A'	395	380	2.15
15	A"	3140	3015	6.75
16	A"	1545	1483	14.39
17	A"	1071	1029	11.31
18	A"	804	772	39.89
19	A"	536	515	4.44
20	A"	429	412	0.15
21	A"	72	69	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.148	0.000
O2	0.518	1.299	0.000
C3	-1.414	-0.028	0.000
C4	0.848	-1.113	0.000
H5	-2.053	0.847	0.000
H6	-1.860	-1.016	0.000
H7	1.903	-0.831	0.000
H8	0.634	-1.720	0.888
H9	0.634	-1.720	-0.888

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2615	1.4252	1.5196	2.1689	2.1946	2.1407	2.1637	2.1637
O2	1.2615		2.3436	2.4340	2.6102	3.3185	2.5413	3.1490	3.1490
C3	1.4252	2.3436		2.5088	1.0835	1.0841	3.4135	2.8012	2.8012
C4	1.5196	2.4340	2.5088		3.5011	2.7099	1.0922	1.0968	1.0968
H5	2.1689	2.6102	1.0835	3.5011		1.8732	4.2979	3.8210	3.8210
H6	2.1946	3.3185	1.0841	2.7099	1.8732		3.7681	2.7394	2.7394
H7	2.1407	2.5413	3.4135	1.0922	4.2979	3.7681		1.7860	1.7860
H8	2.1637	3.1490	2.8012	1.0968	3.8210	2.7394	1.7860		1.7753
H9	2.1637	3.1490	2.8012	1.0968	3.8210	2.7394	1.7860	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	119.030	C1	C3	H6	121.396
C1	C4	H7	109.000	C1	C4	H8	110.536
C1	C4	H9	110.536	O2	C1	C3	121.326
O2	C1	C4	121.859	C3	C1	C4	116.814
H5	C3	H6	119.574	H7	C4	H8	109.346
H7	C4	H9	109.346	H8	C4	H9	108.056

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

using model chemistry: PBE1PBE/3-21G

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	0.334
2	O	-0.438
3	C	-0.395
4	C	-0.705
5	H	0.250
6	H	0.225
7	H	0.253
8	H	0.238
9	H	0.238

	x	y	z	Total
	-1.410	-2.426	0.000	2.806
CHELPG
AIM
ESP

	x	y	z
x	5.450	0.315	0.000
y	0.315	5.163	0.000
z	0.000	0.000	2.659

<r²>	76.772
(<r²>)^1/2	8.762

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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