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	hartrees
Energy at 0K	-191.357341
Energy at 298.15K	-191.361924
HF Energy	-191.357341
Nuclear repulsion energy	110.146474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3179	6.93
2	A'	3086	3069	7.02
3	A'	3081	3064	5.99
4	A'	2975	2959	3.87
5	A'	1502	1494	3.99
6	A'	1473	1465	13.92
7	A'	1414	1406	17.14
8	A'	1388	1381	38.15
9	A'	1217	1210	51.35
10	A'	1044	1038	3.42
11	A'	921	916	5.80
12	A'	767	763	6.25
13	A'	486	483	10.31
14	A'	384	382	1.63
15	A"	3027	3010	13.67
16	A"	1513	1505	9.89
17	A"	1033	1027	7.93
18	A"	766	762	32.39
19	A"	502	500	4.84
20	A"	370	368	0.43
21	A"	67	66	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.153	0.000
O2	0.542	1.309	0.000
C3	-1.430	-0.008	0.000
C4	0.843	-1.142	0.000
H5	-2.062	0.880	0.000
H6	-1.895	-0.995	0.000
H7	1.908	-0.872	0.000
H8	0.618	-1.751	0.893
H9	0.618	-1.751	-0.893

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2768	1.4387	1.5451	2.1867	2.2154	2.1655	2.1914	2.1914
O2	1.2768		2.3709	2.4696	2.6391	3.3535	2.5733	3.1883	3.1883
C3	1.4387	2.3709		2.5397	1.0904	1.0911	3.4473	2.8328	2.8328
C4	1.5451	2.4696	2.5397		3.5396	2.7416	1.0986	1.1038	1.1038
H5	2.1867	2.6391	1.0904	3.5396		1.8825	4.3393	3.8599	3.8599
H6	2.2154	3.3535	1.0911	2.7416	1.8825		3.8044	2.7713	2.7713
H7	2.1655	2.5733	3.4473	1.0986	4.3393	3.8044		1.7984	1.7984
H8	2.1914	3.1883	2.8328	1.1038	3.8599	2.7713	1.7984		1.7859
H9	2.1914	3.1883	2.8328	1.1038	3.8599	2.7713	1.7984	1.7859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	119.040	C1	C3	H6	121.658
C1	C4	H7	108.816	C1	C4	H8	110.532
C1	C4	H9	110.532	O2	C1	C3	121.532
O2	C1	C4	121.835	C3	C1	C4	116.633
H5	C3	H6	119.302	H7	C4	H8	109.479
H7	C4	H9	109.479	H8	C4	H9	107.986

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

using model chemistry: BLYP/3-21G

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	0.319
2	O	-0.400
3	C	-0.320
4	C	-0.590
5	H	0.205
6	H	0.183
7	H	0.208
8	H	0.197
9	H	0.197

	x	y	z	Total
	-1.372	-2.209	0.000	2.600
CHELPG
AIM
ESP

	x	y	z
x	5.791	0.240	0.000
y	0.240	5.347	0.000
z	0.000	0.000	2.708

<r²>	78.294
(<r²>)^1/2	8.848

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

using model chemistry: BLYP/3-21G

States and conformations

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