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	hartrees
Energy at 0K	-192.430294
Energy at 298.15K	-192.434988
HF Energy	-192.430294
Nuclear repulsion energy	111.920601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3309	3309	0.97
2	A'	3188	3188	4.55
3	A'	3179	3179	1.09
4	A'	3060	3060	2.44
5	A'	1668	1668	112.54
6	A'	1466	1466	39.77
7	A'	1435	1435	25.93
8	A'	1373	1373	42.88
9	A'	1280	1280	37.36
10	A'	1057	1057	4.97
11	A'	922	922	3.28
12	A'	842	842	1.63
13	A'	529	529	15.60
14	A'	384	384	2.84
15	A"	3131	3131	6.50
16	A"	1444	1444	9.45
17	A"	1009	1009	5.42
18	A"	760	760	29.14
19	A"	516	516	0.68
20	A"	376	376	0.03
21	A"	76	76	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.147	0.000
O2	0.430	1.298	0.000
C3	-1.425	-0.099	0.000
C4	0.931	-1.047	0.000
H5	-2.097	0.755	0.000
H6	-1.831	-1.108	0.000
H7	1.967	-0.700	0.000
H8	0.746	-1.669	0.886
H9	0.746	-1.669	-0.886

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2292	1.4460	1.5140	2.1839	2.2202	2.1409	2.1539	2.1539
O2	1.2292		2.3221	2.3988	2.5847	3.3023	2.5208	3.1134	3.1134
C3	1.4460	2.3221		2.5395	1.0870	1.0882	3.4444	2.8221	2.8221
C4	1.5140	2.3988	2.5395		3.5240	2.7627	1.0927	1.0980	1.0980
H5	2.1839	2.5847	1.0870	3.5240		1.8825	4.3165	3.8403	3.8403
H6	2.2202	3.3023	1.0882	2.7627	1.8825		3.8199	2.7824	2.7824
H7	2.1409	2.5208	3.4444	1.0927	4.3165	3.8199		1.7931	1.7931
H8	2.1539	3.1134	2.8221	1.0980	3.8403	2.7824	1.7931		1.7714
H9	2.1539	3.1134	2.8221	1.0980	3.8403	2.7824	1.7931	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.432	C1	C3	H6	121.705
C1	C4	H7	109.370	C1	C4	H8	110.087
C1	C4	H9	110.087	O2	C1	C3	120.235
O2	C1	C4	121.613	C3	C1	C4	118.152
H5	C3	H6	119.863	H7	C4	H8	109.867
H7	C4	H9	109.867	H8	C4	H9	107.544

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

using model chemistry: M06-2X/aug-cc-pVDZ

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	0.327
2	O	-0.528
3	C	1.053
4	C	0.668
5	H	-0.470
6	H	-0.569
7	H	-0.272
8	H	-0.104
9	H	-0.104

	x	y	z	Total
	-1.388	-2.893	0.000	3.209
CHELPG
AIM
ESP

	x	y	z
x	7.042	0.185	0.000
y	0.185	6.762	0.000
z	0.000	0.000	4.700

<r²>	76.820
(<r²>)^1/2	8.765

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

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

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