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	hartrees
Energy at 0K	-191.523868
Energy at 298.15K	-191.528212
HF Energy	-191.523868
Nuclear repulsion energy	112.582455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3152	0.64
2	A'	3094	3060	1.38
3	A'	3065	3032	1.66
4	A'	2971	2939	0.29
5	A'	1594	1577	77.15
6	A'	1411	1396	55.52
7	A'	1379	1364	30.38
8	A'	1319	1305	48.33
9	A'	1250	1237	8.79
10	A'	1020	1009	3.58
11	A'	901	892	1.33
12	A'	829	820	5.42
13	A'	510	505	14.26
14	A'	368	364	2.61
15	A"	3042	3009	1.57
16	A"	1391	1375	11.28
17	A"	971	961	10.54
18	A"	740	732	22.89
19	A"	474	468	2.61
20	A"	229	227	0.08
21	A"	42	41	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.140	0.000
O2	0.467	1.282	0.000
C3	-1.407	-0.057	0.000
C4	0.884	-1.066	0.000
H5	-2.049	0.825	0.000
H6	-1.854	-1.054	0.000
H7	1.933	-0.752	0.000
H8	0.686	-1.692	0.883
H9	0.686	-1.692	-0.883

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2340	1.4207	1.4949	2.1605	2.2052	2.1292	2.1468	2.1468
O2	1.2340		2.3034	2.3846	2.5572	3.2931	2.5075	3.1107	3.1107
C3	1.4207	2.3034		2.5030	1.0911	1.0923	3.4118	2.7993	2.7993
C4	1.4949	2.3846	2.5030		3.4895	2.7380	1.0955	1.1006	1.1006
H5	2.1605	2.5572	1.0911	3.4895		1.8889	4.2832	3.8210	3.8210
H6	2.2052	3.2931	1.0923	2.7380	1.8889		3.7996	2.7645	2.7645
H7	2.1292	2.5075	3.4118	1.0955	4.2832	3.7996		1.7942	1.7942
H8	2.1468	3.1107	2.7993	1.1006	3.8210	2.7645	1.7942		1.7658
H9	2.1468	3.1107	2.7993	1.1006	3.8210	2.7645	1.7942	1.7658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.067	C1	C3	H6	122.145
C1	C4	H7	109.591	C1	C4	H8	110.687
C1	C4	H9	110.687	O2	C1	C3	120.214
O2	C1	C4	121.521	C3	C1	C4	118.264
H5	C3	H6	119.789	H7	C4	H8	109.570
H7	C4	H9	109.570	H8	C4	H9	106.687

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

using model chemistry: LSDA/cc-pVTZ

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	0.139
2	O	-0.226
3	C	-0.219
4	C	-0.342
5	H	0.142
6	H	0.134
7	H	0.128
8	H	0.122
9	H	0.122

	x	y	z	Total
	-1.340	-2.684	0.000	3.000
CHELPG
AIM
ESP

	x	y	z
x	7.062	0.118	0.000
y	0.118	6.541	0.000
z	0.000	0.000	4.116

<r²>	75.802
(<r²>)^1/2	8.706

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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