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	hartrees
Energy at 0K	-192.164611
Energy at 298.15K	-192.169309
HF Energy	-192.040074
Nuclear repulsion energy	110.985583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3316	3316	4.79
2	A'	3195	3195	5.39
3	A'	3190	3190	5.06
4	A'	3068	3068	4.73
5	A'	1555	1555	20.26
6	A'	1530	1530	29.89
7	A'	1495	1495	34.90
8	A'	1460	1460	26.89
9	A'	1307	1307	64.15
10	A'	1090	1090	7.38
11	A'	964	964	5.55
12	A'	838	838	1.05
13	A'	526	526	14.71
14	A'	397	397	2.13
15	A"	3137	3137	13.80
16	A"	1544	1544	11.91
17	A"	1081	1081	6.05
18	A"	769	769	39.04
19	A"	525	525	0.78
20	A"	387	387	0.16
21	A"	57	57	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.135	0.000
O2	0.543	1.281	0.000
C3	-1.434	0.013	0.000
C4	0.844	-1.127	0.000
H5	-2.036	0.913	0.000
H6	-1.928	-0.952	0.000
H7	1.899	-0.851	0.000
H8	0.632	-1.739	0.884
H9	0.632	-1.739	-0.884

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2679	1.4392	1.5186	2.1798	2.2136	2.1397	2.1666	2.1666
O2	1.2679		2.3485	2.4271	2.6048	3.3304	2.5266	3.1481	3.1481
C3	1.4392	2.3485		2.5474	1.0832	1.0843	3.4432	2.8497	2.8497
C4	1.5186	2.4271	2.5474		3.5298	2.7775	1.0909	1.0960	1.0960
H5	2.1798	2.6048	1.0832	3.5298		1.8688	4.3125	3.8649	3.8649
H6	2.2136	3.3304	1.0843	2.7775	1.8688		3.8285	2.8207	2.8207
H7	2.1397	2.5266	3.4432	1.0909	4.3125	3.8285		1.7823	1.7823
H8	2.1666	3.1481	2.8497	1.0960	3.8649	2.8207	1.7823		1.7689
H9	2.1666	3.1481	2.8497	1.0960	3.8649	2.8207	1.7823	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.895	C1	C3	H6	121.978
C1	C4	H7	109.066	C1	C4	H8	110.892
C1	C4	H9	110.892	O2	C1	C3	120.213
O2	C1	C4	120.899	C3	C1	C4	118.889
H5	C3	H6	119.127	H7	C4	H8	109.173
H7	C4	H9	109.173	H8	C4	H9	107.607

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

using model chemistry: B2PLYP/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	0.345
2	O	-0.436
3	C	-0.255
4	C	-0.483
5	H	0.172
6	H	0.153
7	H	0.179
8	H	0.162
9	H	0.162

	x	y	z	Total
	-1.657	-2.836	0.000	3.285
CHELPG
AIM
ESP

	x	y	z
x	5.665	0.395	0.000
y	0.395	5.500	0.000
z	0.000	0.000	2.879

<r²>	77.688
(<r²>)^1/2	8.814

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

using model chemistry: B2PLYP/6-31G

States and conformations

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