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	hartrees
Energy at 0K	-192.425539
Energy at 298.15K	-192.429976
HF Energy	-192.425539
Nuclear repulsion energy	110.719941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3192	3168	7.19
2	A'	3086	3062	10.17
3	A'	3076	3053	4.35
4	A'	2969	2946	5.08
5	A'	1535	1523	52.71
6	A'	1450	1439	11.95
7	A'	1432	1421	19.38
8	A'	1358	1348	18.87
9	A'	1234	1224	53.22
10	A'	1037	1029	4.40
11	A'	904	897	4.04
12	A'	786	779	5.01
13	A'	505	501	13.09
14	A'	373	370	2.00
15	A"	3025	3002	14.93
16	A"	1456	1445	6.50
17	A"	993	986	5.64
18	A"	724	719	23.35
19	A"	481	477	0.97
20	A"	323	321	0.04
21	A"	41	41	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.146	0.000
O2	0.502	1.295	0.000
C3	-1.437	-0.024	0.000
C4	0.882	-1.110	0.000
H5	-2.070	0.865	0.000
H6	-1.910	-1.010	0.000
H7	1.939	-0.813	0.000
H8	0.679	-1.734	0.887
H9	0.679	-1.734	-0.887

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2533	1.4473	1.5350	2.1916	2.2327	2.1629	2.1865	2.1865
O2	1.2533		2.3450	2.4346	2.6076	3.3358	2.5507	3.1604	3.1604
C3	1.4473	2.3450		2.5612	1.0915	1.0932	3.4669	2.8613	2.8613
C4	1.5350	2.4346	2.5612		3.5523	2.7943	1.0974	1.1031	1.1031
H5	2.1916	2.6076	1.0915	3.5523		1.8817	4.3459	3.8855	3.8855
H6	2.2327	3.3358	1.0932	2.7943	1.8817		3.8539	2.8308	2.8308
H7	2.1629	2.5507	3.4669	1.0974	4.3459	3.8539		1.7950	1.7950
H8	2.1865	3.1604	2.8613	1.1031	3.8855	2.8308	1.7950		1.7738
H9	2.1865	3.1604	2.8613	1.1031	3.8855	2.8308	1.7950	1.7738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.690	C1	C3	H6	122.386
C1	C4	H7	109.368	C1	C4	H8	110.891
C1	C4	H9	110.891	O2	C1	C3	120.353
O2	C1	C4	121.320	C3	C1	C4	118.327
H5	C3	H6	118.924	H7	C4	H8	109.310
H7	C4	H9	109.310	H8	C4	H9	107.025

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

using model chemistry: BLYP/6-31G**

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	0.394
2	O	-0.422
3	C	-0.182
4	C	-0.355
5	H	0.117
6	H	0.098
7	H	0.123
8	H	0.113
9	H	0.113

	x	y	z	Total
	-1.351	-2.431	0.000	2.781
CHELPG
AIM
ESP

	x	y	z
x	6.262	0.225	0.000
y	0.225	5.837	0.000
z	0.000	0.000	3.173

<r²>	77.810
(<r²>)^1/2	8.821

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

using model chemistry: BLYP/6-31G**

States and conformations

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