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	hartrees
Energy at 0K	-191.191921
Energy at 298.15K	-191.196499
HF Energy	-191.191921
Nuclear repulsion energy	110.434535

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	3181	4.59
2	A'	3101	3072	6.57
3	A'	3092	3064	2.24
4	A'	2984	2957	2.02
5	A'	1496	1483	6.33
6	A'	1467	1454	20.91
7	A'	1433	1420	27.53
8	A'	1376	1364	38.11
9	A'	1229	1217	54.60
10	A'	1043	1034	2.39
11	A'	920	911	4.42
12	A'	788	781	5.30
13	A'	486	482	10.10
14	A'	383	379	1.91
15	A"	3048	3021	8.41
16	A"	1499	1485	12.88
17	A"	1025	1015	10.45
18	A"	761	754	34.50
19	A"	502	497	6.79
20	A"	364	360	0.28
21	A"	66	65	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.153	0.000
O2	0.507	1.320	0.000
C3	-1.424	-0.049	0.000
C4	0.866	-1.113	0.000
H5	-2.081	0.823	0.000
H6	-1.860	-1.052	0.000
H7	1.926	-0.821	0.000
H8	0.653	-1.728	0.894
H9	0.653	-1.728	-0.894

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2727	1.4384	1.5342	2.1866	2.2158	2.1588	2.1824	2.1824
O2	1.2727		2.3677	2.4600	2.6362	3.3510	2.5691	3.1798	3.1798
C3	1.4384	2.3677		2.5250	1.0921	1.0930	3.4383	2.8160	2.8160
C4	1.5342	2.4600	2.5250		3.5264	2.7261	1.1002	1.1053	1.1053
H5	2.1866	2.6362	1.0921	3.5264		1.8876	4.3320	3.8446	3.8446
H6	2.2158	3.3510	1.0930	2.7261	1.8876		3.7931	2.7511	2.7511
H7	2.1588	2.5691	3.4383	1.1002	4.3320	3.7931		1.8008	1.8008
H8	2.1824	3.1798	2.8160	1.1053	3.8446	2.7511	1.8008		1.7877
H9	2.1824	3.1798	2.8160	1.1053	3.8446	2.7511	1.8008	1.7877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.922	C1	C3	H6	121.573
C1	C4	H7	108.954	C1	C4	H8	110.494
C1	C4	H9	110.494	O2	C1	C3	121.581
O2	C1	C4	122.151	C3	C1	C4	116.268
H5	C3	H6	119.505	H7	C4	H8	109.474
H7	C4	H9	109.474	H8	C4	H9	107.933

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

using model chemistry: PBEPBEultrafine/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	0.309
2	O	-0.402
3	C	-0.364
4	C	-0.669
5	H	0.232
6	H	0.208
7	H	0.236
8	H	0.225
9	H	0.225

	x	y	z	Total
	-1.324	-2.310	0.000	2.662
CHELPG
AIM
ESP

	x	y	z
x	5.732	0.252	0.000
y	0.252	5.365	0.000
z	0.000	0.000	2.722

<r²>	77.848
(<r²>)^1/2	8.823

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

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