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	hartrees
Energy at 0K	-191.442363
Energy at 298.15K	-191.447037
HF Energy	-191.442363
Nuclear repulsion energy	110.826092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3270	3158	5.98
2	A'	3157	3049	8.50
3	A'	3154	3046	4.02
4	A'	3046	2941	3.86
5	A'	1537	1485	5.53
6	A'	1511	1459	14.60
7	A'	1443	1394	7.73
8	A'	1428	1379	47.51
9	A'	1250	1208	53.29
10	A'	1070	1033	3.59
11	A'	943	910	5.85
12	A'	798	771	3.58
13	A'	489	472	11.34
14	A'	381	368	1.77
15	A"	3103	2997	12.71
16	A"	1550	1497	11.30
17	A"	1062	1025	8.07
18	A"	789	762	37.80
19	A"	519	501	4.32
20	A"	418	403	0.03
21	A"	67	65	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.149	0.000
O2	0.532	1.304	0.000
C3	-1.421	-0.016	0.000
C4	0.843	-1.128	0.000
H5	-2.056	0.863	0.000
H6	-1.876	-1.002	0.000
H7	1.902	-0.854	0.000
H8	0.622	-1.734	0.889
H9	0.622	-1.734	-0.889

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2713	1.4310	1.5305	2.1766	2.2011	2.1501	2.1731	2.1731
O2	1.2713		2.3576	2.4517	2.6252	3.3339	2.5562	3.1662	3.1662
C3	1.4310	2.3576		2.5229	1.0846	1.0855	3.4270	2.8135	2.8135
C4	1.5305	2.4517	2.5229		3.5173	2.7222	1.0930	1.0981	1.0981
H5	2.1766	2.6252	1.0846	3.5173		1.8739	4.3143	3.8350	3.8350
H6	2.2011	3.3339	1.0855	2.7222	1.8739		3.7804	2.7506	2.7506
H7	2.1501	2.5562	3.4270	1.0930	4.3143	3.7804		1.7888	1.7888
H8	2.1731	3.1662	2.8135	1.0981	3.8350	2.7506	1.7888		1.7776
H9	2.1731	3.1662	2.8135	1.0981	3.8350	2.7506	1.7888	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	119.175	C1	C3	H6	121.395
C1	C4	H7	108.943	C1	C4	H8	110.446
C1	C4	H9	110.446	O2	C1	C3	121.372
O2	C1	C4	121.832	C3	C1	C4	116.796
H5	C3	H6	119.430	H7	C4	H8	109.457
H7	C4	H9	109.457	H8	C4	H9	108.075

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

using model chemistry: TPSSh/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	0.325
2	O	-0.430
3	C	-0.373
4	C	-0.659
5	H	0.239
6	H	0.214
7	H	0.238
8	H	0.223
9	H	0.223

	x	y	z	Total
	-1.409	-2.351	0.000	2.741
CHELPG
AIM
ESP

	x	y	z
x	5.611	0.282	0.000
y	0.282	5.268	0.000
z	0.000	0.000	2.685

<r²>	77.469
(<r²>)^1/2	8.802

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

using model chemistry: TPSSh/3-21G*

States and conformations

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