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	hartrees
Energy at 0K	-192.427227
Energy at 298.15K	-192.431717
HF Energy	-192.427227
Nuclear repulsion energy	110.592080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3182	6.05
2	A'	3070	3074	8.43
3	A'	3052	3057	4.68
4	A'	2951	2956	5.32
5	A'	1529	1532	60.46
6	A'	1408	1410	16.84
7	A'	1390	1392	21.66
8	A'	1326	1328	20.97
9	A'	1223	1225	45.20
10	A'	1025	1026	5.53
11	A'	893	894	4.25
12	A'	788	790	5.97
13	A'	506	507	13.28
14	A'	374	375	1.58
15	A"	3010	3015	12.67
16	A"	1408	1411	6.31
17	A"	979	980	5.04
18	A"	726	727	17.36
19	A"	484	485	1.16
20	A"	315	315	0.02
21	A"	70	70	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.148	0.000
O2	0.487	1.300	0.000
C3	-1.438	-0.042	0.000
C4	0.894	-1.099	0.000
H5	-2.081	0.849	0.000
H6	-1.899	-1.042	0.000
H7	1.956	-0.792	0.000
H8	0.693	-1.729	0.892
H9	0.693	-1.729	-0.892

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2514	1.4502	1.5343	2.1958	2.2409	2.1695	2.1904	2.1904
O2	1.2514		2.3469	2.4335	2.6072	3.3436	2.5558	3.1645	3.1645
C3	1.4502	2.3469		2.5604	1.0991	1.1008	3.4751	2.8604	2.8604
C4	1.5343	2.4335	2.5604		3.5562	2.7943	1.1048	1.1106	1.1106
H5	2.1958	2.6072	1.0991	3.5562		1.8995	4.3571	3.8907	3.8907
H6	2.2409	3.3436	1.1008	2.7943	1.8995		3.8630	2.8266	2.8266
H7	2.1695	2.5558	3.4751	1.1048	4.3571	3.8630		1.8078	1.8078
H8	2.1904	3.1645	2.8604	1.1106	3.8907	2.8266	1.8078		1.7847
H9	2.1904	3.1645	2.8604	1.1106	3.8907	2.8266	1.8078	1.7847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.276	C1	C3	H6	122.312
C1	C4	H7	109.506	C1	C4	H8	110.803
C1	C4	H9	110.803	O2	C1	C3	120.438
O2	C1	C4	121.426	C3	C1	C4	118.137
H5	C3	H6	119.412	H7	C4	H8	109.378
H7	C4	H9	109.378	H8	C4	H9	106.925

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

using model chemistry: BLYP/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	-0.039
2	O	-0.182
3	C	0.076
4	C	0.029
5	H	0.023
6	H	0.014
7	H	0.020
8	H	0.030
9	H	0.030

	x	y	z	Total
	-1.248	-2.322	0.000	2.636
CHELPG
AIM
ESP

	x	y	z
x	6.646	0.099	0.000
y	0.099	6.067	0.000
z	0.000	0.000	3.389

<r²>	78.097
(<r²>)^1/2	8.837

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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