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	hartrees
Energy at 0K	-192.435965
Energy at 298.15K	-192.440593
HF Energy	-192.435965
Nuclear repulsion energy	111.990986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3279	3152	3.14
2	A'	3170	3048	6.14
3	A'	3159	3037	2.14
4	A'	3047	2929	3.06
5	A'	1633	1570	63.82
6	A'	1466	1409	13.70
7	A'	1449	1393	26.65
8	A'	1380	1327	30.25
9	A'	1266	1217	50.25
10	A'	1060	1019	4.04
11	A'	919	884	4.01
12	A'	823	791	2.87
13	A'	518	498	14.19
14	A'	376	361	2.21
15	A"	3118	2998	8.39
16	A"	1471	1414	7.45
17	A"	1018	979	6.91
18	A"	742	713	25.09
19	A"	508	488	0.99
20	A"	363	349	0.04
21	A"	76	73	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.149	0.000
O2	0.453	1.292	0.000
C3	-1.423	-0.073	0.000
C4	0.909	-1.065	0.000
H5	-2.083	0.787	0.000
H6	-1.852	-1.070	0.000
H7	1.951	-0.742	0.000
H8	0.721	-1.689	0.881
H9	0.721	-1.689	-0.881

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2291	1.4399	1.5172	2.1780	2.2177	2.1449	2.1623	2.1623
O2	1.2291		2.3198	2.4011	2.5851	3.3005	2.5264	3.1200	3.1200
C3	1.4399	2.3198		2.5339	1.0845	1.0853	3.4391	2.8252	2.8252
C4	1.5172	2.4011	2.5339		3.5188	2.7616	1.0906	1.0955	1.0955
H5	2.1780	2.5851	1.0845	3.5188		1.8712	4.3136	3.8429	3.8429
H6	2.2177	3.3005	1.0853	2.7616	1.8712		3.8174	2.7898	2.7898
H7	2.1449	2.5264	3.4391	1.0906	4.3136	3.8174		1.7844	1.7844
H8	2.1623	3.1200	2.8252	1.0955	3.8429	2.7898	1.7844		1.7617
H9	2.1623	3.1200	2.8252	1.0955	3.8429	2.7898	1.7844	1.7617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.590	C1	C3	H6	122.234
C1	C4	H7	109.588	C1	C4	H8	110.669
C1	C4	H9	110.669	O2	C1	C3	120.513
O2	C1	C4	121.569	C3	C1	C4	117.918
H5	C3	H6	119.176	H7	C4	H8	109.419
H7	C4	H9	109.419	H8	C4	H9	107.032

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

using model chemistry: B3PW91/6-31G(2df,p)

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	0.412
2	O	-0.332
3	C	-0.350
4	C	-0.549
5	H	0.172
6	H	0.158
7	H	0.169
8	H	0.160
9	H	0.160

	x	y	z	Total
	-1.281	-2.528	0.000	2.833
CHELPG
AIM
ESP

	x	y	z
x	6.129	0.185	0.000
y	0.185	5.800	0.000
z	0.000	0.000	3.476

<r²>	76.247
(<r²>)^1/2	8.732

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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