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	hartrees
Energy at 0K	-192.325903
Energy at 298.15K	-192.330564
HF Energy	-192.129734
Nuclear repulsion energy	111.498374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3300	3300	2.51
2	A'	3180	3180	7.17
3	A'	3173	3173	1.91
4	A'	3055	3055	3.68
5	A'	1655	1655	146.36
6	A'	1471	1471	24.27
7	A'	1450	1450	25.49
8	A'	1382	1382	31.68
9	A'	1277	1277	51.91
10	A'	1064	1064	5.90
11	A'	923	923	5.54
12	A'	829	829	1.88
13	A'	523	523	14.74
14	A'	385	385	2.41
15	A"	3126	3126	8.85
16	A"	1464	1464	7.90
17	A"	1018	1018	4.84
18	A"	751	751	29.79
19	A"	512	512	0.72
20	A"	341	341	0.08
21	A"	84	84	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.146	0.000
O2	0.434	1.304	0.000
C3	-1.431	-0.098	0.000
C4	0.932	-1.052	0.000
H5	-2.105	0.756	0.000
H6	-1.841	-1.108	0.000
H7	1.970	-0.708	0.000
H8	0.748	-1.677	0.886
H9	0.748	-1.677	-0.886

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2368	1.4515	1.5176	2.1916	2.2277	2.1476	2.1606	2.1606
O2	1.2368		2.3337	2.4080	2.5980	3.3161	2.5315	3.1257	3.1257
C3	1.4515	2.3337		2.5475	1.0884	1.0896	3.4553	2.8326	2.8326
C4	1.5176	2.4080	2.5475		3.5340	2.7735	1.0943	1.0997	1.0997
H5	2.1916	2.5980	1.0884	3.5340		1.8822	4.3304	3.8528	3.8528
H6	2.2277	3.3161	1.0896	2.7735	1.8822		3.8326	2.7953	2.7953
H7	2.1476	2.5315	3.4553	1.0943	4.3304	3.8326		1.7938	1.7938
H8	2.1606	3.1257	2.8326	1.0997	3.8528	2.7953	1.7938		1.7720
H9	2.1606	3.1257	2.8326	1.0997	3.8528	2.7953	1.7938	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.584	C1	C3	H6	121.838
C1	C4	H7	109.551	C1	C4	H8	110.256
C1	C4	H9	110.256	O2	C1	C3	120.261
O2	C1	C4	121.572	C3	C1	C4	118.167
H5	C3	H6	119.578	H7	C4	H8	109.697
H7	C4	H9	109.697	H8	C4	H9	107.355

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

using model chemistry: B2PLYP/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	0.305
2	O	-0.581
3	C	0.916
4	C	0.572
5	H	-0.382
6	H	-0.456
7	H	-0.229
8	H	-0.073
9	H	-0.073

	x	y	z	Total
	-1.343	-2.918	0.000	3.212
CHELPG
AIM
ESP

	x	y	z
x	7.157	0.153	0.000
y	0.153	6.843	0.000
z	0.000	0.000	4.717

<r²>	77.512
(<r²>)^1/2	8.804

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

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

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