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	hartrees
Energy at 0K	-192.308664
Energy at 298.15K	-192.313249
HF Energy	-192.119634
Nuclear repulsion energy	111.692317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3322	3164	2.64
2	A'	3202	3050	7.28
3	A'	3200	3047	0.90
4	A'	3079	2933	4.49
5	A'	1670	1591	150.31
6	A'	1501	1430	14.32
7	A'	1488	1417	32.66
8	A'	1419	1352	30.35
9	A'	1291	1230	64.66
10	A'	1081	1030	5.96
11	A'	939	894	5.17
12	A'	830	791	1.67
13	A'	528	503	13.67
14	A'	387	369	2.15
15	A"	3149	2999	9.43
16	A"	1503	1431	10.34
17	A"	1038	988	4.07
18	A"	726	691	39.30
19	A"	511	487	1.17
20	A"	339	323	0.05
21	A"	50	47	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.145	0.000
O2	0.454	1.297	0.000
C3	-1.430	-0.076	0.000
C4	0.914	-1.065	0.000
H5	-2.088	0.783	0.000
H6	-1.856	-1.071	0.000
H7	1.951	-0.735	0.000
H8	0.728	-1.685	0.881
H9	0.728	-1.685	-0.881

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2381	1.4471	1.5166	2.1830	2.2188	2.1400	2.1575	2.1575
O2	1.2381		2.3310	2.4063	2.5930	3.3080	2.5232	3.1212	3.1212
C3	1.4471	2.3310		2.5447	1.0816	1.0827	3.4447	2.8328	2.8328
C4	1.5166	2.4063	2.5447		3.5253	2.7701	1.0882	1.0932	1.0932
H5	2.1830	2.5930	1.0816	3.5253		1.8688	4.3143	3.8467	3.8467
H6	2.2188	3.3080	1.0827	2.7701	1.8688		3.8217	2.7983	2.7983
H7	2.1400	2.5232	3.4447	1.0882	4.3143	3.8217		1.7818	1.7818
H8	2.1575	3.1212	2.8328	1.0932	3.8467	2.7983	1.7818		1.7622
H9	2.1575	3.1212	2.8328	1.0932	3.8467	2.7983	1.7818	1.7622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.666	C1	C3	H6	121.918
C1	C4	H7	109.377	C1	C4	H8	110.474
C1	C4	H9	110.474	O2	C1	C3	120.281
O2	C1	C4	121.416	C3	C1	C4	118.303
H5	C3	H6	119.416	H7	C4	H8	109.535
H7	C4	H9	109.535	H8	C4	H9	107.417

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

using model chemistry: B2PLYP/6-31+G**

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	0.288
2	O	-0.442
3	C	-0.181
4	C	-0.493
5	H	0.172
6	H	0.152
7	H	0.181
8	H	0.162
9	H	0.162

	x	y	z	Total
	-1.442	-2.999	0.000	3.327
CHELPG
AIM
ESP

	x	y	z
x	6.509	0.324	0.000
y	0.324	6.330	0.000
z	0.000	0.000	4.096

<r²>	77.313
(<r²>)^1/2	8.793

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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